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Computational Research in Molecular Chemistry
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Principal Investigator Current Members Alumni

Sabbatical Visitors

Stephen C. Harvey
1/81-6/81; Georgia Tech.
Eric Dickinson
7/84-9/84; University of Leeds, England.
Peter C. Jordan
9/86-6/87; Brandeis University.
Eric Jakobsson
12/86-6/87; University of Illinois at Urbana.
Scott Whittenburg
11/88-1/89; University of New Orleans.
Laura Nell
3/89-9/89; Baylor College of Medicine.
Bogdan Lesyng
7/90-10/90, 7/91-10/91, 7/92-10/92, 8/93-9/93; University of Warsaw, Poland.
Jay Rasaiah
1/92-12/92, 6/93-8/93; University of Maine.
Huan-Xiang Zhou
Florida State University, 6/96-8/96, 8/02, 3/09-5/09.
Mary Jo Ondrechen
4/97-9/97, 6/98-8/98, 9/99-12/99; Northeastern University.
José L. F. Abascal
6/97-9/97; Universidad Complutense de Madrid, Spain.
Haluk Resat
7/98-8/98; Koc University, Istinye, Istanbul, Turkey.
Michael Pear
1/00-12/01; Molecular Simulations, Inc..
Jesus Izaguirre
4/01-5/01; Notre Dame University.
Peter Langhoff
6/03-1/20, UCSD Visiting Scholar
Roberto A. Garza-López
8/03-9/03; Pomona College.
Valentina Tozzini
9/03-3/04; Scuola Normale Superiore, Pisa, Italy.
Chandrajit Bajaj
9/04-5/05; University of Texas at Austin.
Paul Seybold
1/05-4/05; Wright State University.
Volkhard Helms
5/07-8/07; Saarland University.
Jingfang Huang
3/08-9/08; University of North Carolina at Chapel Hill.
Sanjib Senapati
4/08-5/08; currently, Full Professor of Biotechnology, IIT Madras, Chennai, India.
Damian Mooney
6/09-8/09; University College Dublin.
Willy Wriggers
12/09-1/10, 12/10-1/11; 12/12-1/13; D.E. Shaw Research.
Irina Tikhonova
7/10-8/10; Queens University Belfast, UK.
Peter Tieleman
8/11-1/12; Professor, AHFMR Scientist. Department of Biological Sciences, University of Calgary.
Adam Van Wynsberghe
7/12-6/13; Hamilton College.
Kyou-Hoon Han
8/13-5/14; Korea Research Institute of Bioscience and Biotechnology.
Joachim Dzubiella
4/15 – 6/15; currently, Professor of Theoretical Physics, University of Freiburg.
Maria Kurnikova
1/18-8/18; Carnegie-Mellon University.
Joanna Trylska
9/1/18 – 8/31/19; University of Warsaw
Mazen Hamed
9/4/18 – 8/31/19, Birzeit University.

Staff Scientists

Robert Konecny
5/01-present; Director, Keck II Computational Facility.
Donald Hamelberg
1/06-8/08 currently Full Professor of Chemistry and Chair of Chemistry, Georgia State University, Atlanta, GA. - NSF CAREER Awardee, 2010.
Gary Huber
7/06 – 8/17 HHMI Bioinformatics Specialist I, 9/17 – present; UCSD Project Scientist IV
Barrett Abel
6/08-9/09; Scientific Programmer.
Phineus Markwick
8/08-7/14; HHMI Bioinformatics Specialist I.
Kennon Kwok
11/09-9/10; Programmer/Analyst IV.
Barry Grant
HHMI, 2/10-9/11, Bioinformatics Specialist I; currently, Associate Teaching Professor, Biological Sciences, UCSD.
Brian Fox
9/11-7/14, subsequently, Senior Software Developer, Dell.
Cesar de Oliveira
1/12-5/13; currently, Principal Scientist, Schrodinger, Inc., San Diego
Denis Bucher
9/09-11/13; currently Head of Computational Chemistry at LeadXpro, Switzerland.
Andreas Goetz
3/13-9/13; Assistant Project Scientist. Currently, Assistant Research Scientist, SDSC.
Yinglong Miao
9/15-6/17; currently, Associate Professor, Dept. of Molecular Biosciences and the Center for Computational Biology at the University of Kansas.
Giulia Palermo
2/18 – 6/18; currently, Associate Professor of Bioengineering and Chemistry, UC Riverside
Jianwei “John” Che
12/14-12/18, Visiting Scholar; currently, Research Scientist, Dana-Farber Cancer Institute.
Clarisse Ricci
11/20 – 9/21, Assistant Project Scientist. Currently, Senior Scientist, DE Shaw Research, NYC.

Postdoctoral Fellows

Scott Northrup
9/78-9/80; subsequently, Professor and Chair, Department of Chemistry, Tennessee Technological University – NIH Research Career Development Awardee, 1985.
Michael R. Pear
9/79-5/81; subsequently, Director of Bioinformatics, ISIS Pharmaceutical.
Boryeu Mao
7/80-7/83; subsequently, Principal Scientist, Cerep, Inc..
Max Berkowitz
8/80-8/83; subsequently, Professor, Department of Chemistry, University of North Carolina, Chapel Hill – W. Wiley Chair Professor, 1996.
Chyuan-Yih Lee
10/80-8/82; subsequently, Assistant Professor, Dept. of Physiology, National Yang-Ming University, Taiwan.
John W. Allen
9/81-8/83; subsequently, Research Scientist, Texas Instruments Corporation.
Lance J. Ransom-Wright
4/82-1/84; subsequently, Senior Director, Product Technology and Marketing, Support, Cengent Therapeutics, Inc.
Stuart A. Allison
9/82-8/84; subsequently, Professor, Dept. of Chemistry, Georgia State University – NSF Presidential Young Invesitgator Awardee, 1985.
Bhalachandra L. Tembe
9/83-8/84; subsequently, Professor, Department of Chemistry, Indian Institute of Technology, Bombay, India.
Indira Ghosh
9/83-8/86; subsequently, Professor and Dean of the School of Information Technology, Jawaharlal Nehru University, New Delhi, India.
Omar Karim
9/83-8/86; subsequently, Vice President, Research and Development, IDeaS, Inc.
Chung-Fun Wong
9/84-8/89; subsequently, Chung-Fun Wong, 9/84-8/89; currently, Professor, University of Missouri, St. Louis.
Terry Lybrand
12/84-8/87; subsequently, Professor, Department of Biochemistry, Vanderbilt University – NSF Presidential Young Investigator Awardee, 1987.
Russell J. Bacquet
1/85-8/87; subsequently, Director of Computational Chemistry, Agouron Pharmaceuticals, Inc.
Jeffry Madura
11/85-1/87; subsequently, Professor and Chair of Chemistry, Duquesne University.
Wan F. Lau
2/86-8/87; subsequently, Research Scientist, Squibb Institute for Medical Research.
Shankar Subramaniam
9/86-1/90; subsequently, Chair, Department of Bioengineering, University of California, San Diego.
Sundaram Sridharan
10/86-8/89; subsequently, Research Scientist, Pfizer.
Chong Zheng
1/87-8/90; subsequently, Professor, Department of Chemistry, Northern Illinois University – NSF Presidential Young Investigator Awardee, 1991.
Malcolm Davis
4/87-1/92; subsequently, Research Scientist, Bristol-Myers Squibb Research Institute.
Michael J. Mitchell
6/87-9/91; subsequently, Research Scientist, Becton-Dickinson Research Center.
Ralph Wheeler
10/87-1/90; subsequently,Professor and Chair, Department of Chemistry and Biochemistry, Northern Illinois University
Tjerk P. Straatsma
1/88-1/95; subsequently, Head of Scientific Computing, Oakridge National Laboratory.
John Tanner
8/88-8/93; subsequently, Professor, Department of Chemistry, University of Missouri.
Rebecca Wade
10/88-1/92; currently, Group Leader, Heidelberg Institute for Theoretical Studies and Professor, Heidelberg University.
Brock Luty
3/89-6/93; Ph.D. (University of Houston) 1993; subsequently, Director of Scientific Computing, Dart NeuroScience, San Diego, CA.
Jacqueline Sines
10/89-1/91; subsequently, Research Associate, Keck Center for Computational Biology, Baylor College of Medicine.
Nathalie Levasseur
1/90-2/91; subsequently, Research Scientist, L'Oreal, France.
James M. Briggs
5/90-10/98; subsequently, Professor Department of Biology & Biochemistry and Chemistry, NSM Associate Dean for Faculty Affairs, University of Houston.
Jian Shen
6/90-6/92; subsequently, Senior Research Investigator, Aventis, Inc.
Thanh N. Truong
8/90-8/92; subsequently, Professor of Chemistry, University of Utah – NSF Young Investigator Awardee, 1993.
Martin Zacharias
6/91-6/93; subsequently, Professor of Theoretical Biophysics, Physics Department, Technical University of Munich (TUM), Germany.
Yat-Ting Wong
8/91-8/93; subsequently, Asstistant Professor of Computational Science, University of Singapore.
Michael K. Gilson
8/91-7/94; subsequently, Chair of Computer-aided Drug Discovery, UCSD.
Kizhake Soman
7/92-12/94; subsequently, Research Asst. Prof., University of Texas Medical Branch at Galveston.
Eric Hawk
8/92-2/94; subsequently, Computational Consultant.
Michael Bass
1/93-7/94; subsequently, Scientific Director Computational Biology, Amgen, Inc.
Stan Wlodek
9/93-9/98; subsequently, Senior Research Scientist, OpenEye Scientific Software, Inc.
Tami Marrone
9/93-4/97; currently, Director, Computational Design, Treeline Biosciences
Shawn McDonald
10/93-1/96; subsequently, Research Scientist, Structural Bioinformatics, Inc.
Jan Antosiewicz
10/94-6/95; subsequently, Professor of Biophysics, Warsaw University, Poland.
Haluk Resat
10/94-8/96; subsequently, Program Director, Division of Biomedical Technology, Bioinformatics, and Computational Biology, NIH
Adrian Elcock
1/95-10/00; subsequently, Professor of Biochemistry, University of Iowa – NSF CAREER Awardee.
Aguinaldo Robinson
2/95-1/96; subsequently, Professor of Chemistry, Universidade Estadual Paulista, Brazil.
Gary Huber
9/95-8/99; subsequently, HHMI Bioinformatics Specialist, UCSD – NSF CAREER Awardee, 2001.
Maciej Baginski
9/95-7/96; subsequently, Associate Professor, Dept. of Pharmaceutical Technology and Biochemistry, Technical University of Gdansk, Poland.
Federico Fogolari
10/95-9/96; subsequently, Associate Professor of Applied Science, University of Udine.
Volkhard Helms
7/96-9/98; subsequently, Dean of Studies, University of Saarland, Saarbruecken, Germany – EMBO Young Investigator Awardee, 2001.
Timothy P. Westcott
9/96-10/97; subsequently, Systems Analyst, FileNet, Boston, MA.
Heather Carlson
1/96-6/00; currently, Professor of Chemistry and of Medicinal Chemistry, University of Michigan, Ann Arbor. Beckman Young Investigator Awardee, 2002, NSF CAREER Awardee, 2006.
Philippe Hünenberger
3/97-11/99; Currently, Professor of Theoretical Chemistry, ETH-Zurich.
Wolfgang Weber
8/97-4/99; subsequently, Science Policy Analyst, German Chemical Industry Assn., Frankfurt, Germany.
David Sept
10/97-3/01; subsequently, Professor, Biomedical Engineering Department, University of Michigan, Ann Arbor.
Willy Wriggers
11/97-10/99; subsequently, Associate Professor, School of Health Information Sciences, University of Texas Health Science Center at Houston – Sloan Research Fellow; subsequently, Research Scientist, D.E. Shaw Research; currently, Frank Batten Professor of Mechanical and Aerospace Engineering, Old Dominion University.
Tiziana Mordasini
9/98-12/99; subsequently, Research Scientist, IBM-Zurich.
Frank Brown
9/98-7/01; subsequently, Professor of Chemistry, University of California, Santa Barbara. Camille Dreyfus Teacher Scholar, Sloan Research Fellow – Presidential Early Career Award.
Marios Phillipopoulos
1/99-12/99; subsequently, Senior Database Administrator at Just Energy Group, Canada.
Dimitrios Morikis
6/99-5/01; subsequently, Professor, Department of Bioengineering, UC Riverside.
Christoph Sotriffer
6/99-8/00; subsequently, Professor of Pharmaceutical Chemistry at the University of Würzburg, Germany.
Haihong Ni
7/99-9/01; subsequently, Director of Computtional Chemistry at BioDuro, China. 
Richard Henchman
6/00-12/04; subsequently, Lecturer, University of Manchester, UK.
Jung-Hsin Lin
9/00-8/02; currently, Full Professor, School of Pharmacy, National Taiwan University and Full Research Fellow, Academia Sinica.
Alexei Podtelezhnikov
11/00-11/03; subsequently, Senior Research Scientist in Informatics at Merck & Co., West Point, PA.
Stephen Bond
11/00-8/03; subsequently, Senior Scientist, Applied Mathematics and Applications Group, Sandia National Laboratories.
Yingkai Zhang
12/00-8/03; currently, Professor of Chemistry, New York University and Courant Institute – NSF CAREER Awardee, 2004 – James D. Watson Young Investigator Award.
Jeremy Kua
3/01-8/02; subsequently, Associate Professor of Chemistry, University of San Diego – Dreyfus New Faculty Awardee.
Jens-Erik Nielsen
5/01-9/03; currently, Vice President Enzyme Research at Novozymes A/S, Bagsvaerd, Denmark.
Nathan Baker
6/01-6/02; subsequently, Associate Professor of Biochemistry and Molecular Biophysics, Washington University, St. Louis; subsequently, Chief Scientist, Pacific Northwest National Laboratory; subsequently, Director, Advanced Computing, Mathematics, & Data Division.
Burak Aksoylu
2/99-6/01; Ph.D. (Mathematics), co-advised with Mike Holst; Associate Professor of Mathematics, Texas A&M University-San Antonio.
Vanda Glezakou
8/01-7/02; subsequently, Staff Scientist, Pacific Northwest National Laboratory.
Hugh MacMillan
9/01-8/03; subsequently, Assistant Professor in Mathematics, Clemson University and 2010-11 American Mathematical Society Congressional Fellow.
Stewart Adcock
10/01-10/04. subsequently VP Software Development at MEDIT SA.
Wibke Sudholt
10/01-10/03; subsequently, Senior Research Associate in Chemistry, University of Zurich.
Jerry Greenberg
10/01-9/03; subsequently, Research Scientist, San Diego Supercomputer Center.
Jason Suen
9/02-8/04; subsequently, Senior Research Associate in Chemical Engineering, UCLA.
Cameron Mura
10/02-11/07; subsequently, Assistant Professor, Department of Chemistry, University of Virginia.
David Zhang
12/02-11/05; subsequently, Lead Software Engineer, BIOVIA at Dassault Systemes (formerly Accelrys).
Tongye Shen
12/02-9/07; currently, Associate Professor, Dept. of Biochemistry and Cellular and Molecular Biology, University of Tennessee, Knoxville.
Richard Law
1/03-3/05; 1/03-3/05; currently, Senior Vice President, Evotec Pharmaceuticals.
Joanna Trylska
1/03-12/04; Warsaw University, Poland.
Ben-Zhuo Lu
2/03-9/08; currently, Professor, Institute of Computational Mathematics, Chinese Academy of Sciences, Beijing.
Donald Hamelberg
5/03-1/06 currently Full Professor of Chemistry and Chair of Chemistry, Georgia State University, Atlanta, GA. - NSF CAREER Awardee, 2010.
Sanjib Senapati
8/03-12/05; currently, Full Professor of Biotechnology, IIT Madras, Chennai, India.
Justin Gullingsrud
9/03-1/07; subsequently D.E. Shaw Research, New York.
Kay Hamacher
7/04-5/06; Liebig-Fellow; currently, Professor of Computational Biology & Simulation, Technische Universität Darmstadt.
Joachim Dzubiella
10/04-6/06; currently, Professor of Theoretical Physics, University of Freiburg,.
Tushar Jain
10/04-9/06; subsequently Senior Scientist, Adimab Inc.
Xiaolin Cheng
10/04- 2/08; subsequently, Associate Professor, College of Pharmacy, The Ohio State University.
Chia-en Chang
1/05-12/07; Professor, Department of Chemistry, University of California, Riverside.
Ivaylo Ivanov
1/05-8/09; 1/05-8/09; currently, Professor, Georgia State University, Atlanta, GA.
Barry Grant
2/05-1/10; currently, Associate Teaching Professor, Biological Sciences, UCSD.
Jennifer M. Bui
8/05-9/06; subsequently, NSF Postdoctoral Fellow, Cambridge University, UK.
Alemayehu Gorfe
9/05-12/08; currently, Professor of Integrative Biology and Pharmacology, UTHSC-Medical School, Houston, TX.
Cesar de Oliveira
9/05-12/12; currently, Principal Scientist, Schrödinger, Inc.
Rommie Amaro
11/05-6/09; subsequently, Professor, University of California, San Diego.
Yongcheng Zhou
8/06-7/08; currently, Professor of Mathematics, Colorado State University.
Riccardo Baron
9/06-7/11; subsequently Assistant Professor of Chemistry, University of Utah; currently, Director of Data Science at Komodo Health Inc.
Zeyun Yu
9/06-8/08; subsequently, Assistant Professor of Computer Science, University of Wisconsin, Milwaukee
Sergio Wong
10/06-12/08; subsequently, Staff Scientist, Lawrence Livermore National Lab
Ilja Khavrutskii
2/07-6/09; subsequently, Research Scientist, Biotechnology High Performance Computing Software Applications Institute, Frederick, MD.
Adam Van Wynsberghe
6/07-7/09; subsequently, Associate Professor of Chemistry, Hamilton College, Clinton, NY.
Sarah Williams
6/07-9/10; currently, Investigator III, Novartis Institutes for BioMedical Research, Emeryville, CA.
Yuhui Cheng
6/07-9/10.
Dong Xu
8/07-7/10; currently, Associate Professor of Chemistry, Idaho State University College of Pharmacy.
Anthony Ivetac
10/07-12/10; currently, Senior Principal Scientist at Mirati Therapeutics in San Diego.
Zhongming Wang
6/08-8/11; currently, Associate Professor of Mathematics at Florida International University.
Marco Gallo
5/08-1/09; subsequently, Assistant Professor, Department of Chemistry, University of Coahuila.
Yunrong Zhu
9/08 - 8/12; subsequently, Associate Professor of Mathematics, Idaho State University.
Jeff Wereszczynski
10/08-7/13; currently, Associate Professor of Physics, IIT.
Yi Wang
1/09-8/12; subsequently, Associate Professor, The Chinese University of Hong Kong.
Piotr Setny
1/09-7/09; currently, Group Leader, Centre of New Technologies, University of Warsaw.
Elaine Thompson
1/09-1/13; subsequently, Food and Drug Administration.
Ari Stern
1/09-8/12; Currently, Associate Professor of Mathematics, Washington University in St. Louis.
Ryosuke Ishizuka
3/09-5/11; subsequently, Assistant Professor of Chemical Engineering, University of Osaka.
Denis Bucher
9/09-11/13; currently Head of Computational Chemistry at LeadXpro, Switzerland.
Sara (Nichols) Swift
10/09-8/13; currently, Research Scientist II, Vertex Pharmaceuticals.
Juan Ortiz Sánchez
3/10-3/12; subsequently, High School Science Teacher at Institute Vacarisses.
Jacob Durrant
7/10-6/11; Associate Professor of Biological Sciences, Univ. of Pittsburgh.
Peter Kekenes-Huskey
8/10-6/14; currently, Associate Professor, Loyola University at Chicago.
Steffen Lindert
4/11-8/15; subsequently, Assistant Professor of Chemistry, The Ohio State University.
Andrew Gillette
9/11-8/13; currently, Associate Professor of Mathematics, University of Arizona.
Ferran Feixas-Geronès
1/12 - 1/14; subsequently, Research Scientist, University of Girone, Spain.
Changsun Eun
2/12-5/14; subsequently, Research Scientist, MIT. Currently, Assistant Professor of Chemistry, Hankuk University of Foreign Studies, Korea.
Leonardo Boechi
4/12 - 3/14; subsequently, Asst. Professor of Mathematics, University of Buenos Aires.
William Sinko
7/12-11/13; subsequently, Scientist, Dart NeuroScience, San Diego, CA. Currently, Senior Scientist, Schrodinger Inc., Boston.
Levi Pierce
7/12-10/12; subsequently; Director of Computation, Relay Therapeutics, Cambridge, MA
Yinglong Miao
9/12-8/15; currently, Associate Professor, Dept. of Molecular Biosciences and the Center for Computational Biology at the University of Kansas.
Yuanhua Cheng
1/13-12/13, visitor from U. Washington; currently, Senior Research Scientist, Merck & Co.
Shenggao Zhou
7/12-8/15; currently, Associate Professor of Mathematics with tenure, Shanghai Jiao Tong University (SJTU).
Kate (Rogers) Standish
7/13-4/14; subsequently, Oncology Medical Science Liason, Eli Lily and Company.
Paul Gaspar
8/13 – 12/13; currently, Data Scientist, Facebook.
Dahlia Goldfeld
12/13-12/14. subsequently, Research Scientist, RAND Corp.
Patrick Blachly
8/14-4/15; subsequently, Director, Data at InCloud Councel.
Yu-Ming “Mindy” Huang
11/15-7/19; currently, Assistant Professor of Physics, Wayne State University.
Clarisse Ricci
2/15-10/20. Currently, Senior Scientist, DE Shaw Research, NYC.
Nuo Wang
10/15-5/16; subsequently Postdoctoral Fellow, California Institute of Technology; now Scientist, Google
Ashay Patel
1/16-present.
Giulia Palermo
2/16 – 1/18; currently, Associate Professor of Bioengineering and Chemistry, UC Riverside
Olivia (Kim) Pierce
7/15-10/15; currently, Principal Scientist, CADD, at Bristol Myers Squibb.
John Moody
7/16-2/17; subsequently; Data Scientist, Via Sat
Daniel Mermelstein
6/18-9/18; currently, Senior Software Engineer at Roivant Discovery
Wen Ma
8/18-present
Surl-Hee Ahn
10/18-7/22; currently, Assistant Professor, Dept. of Chemical Engineering, UC Davis.
Haixin We
6/22 – present

Graduate Students

John D. Morgan
11/79-8/84; Ph.D., 1984; subsequently, Systems Analyst, State of Arkansas .
Charles Ulrich
1/82-12/87; M.S., 1988; subsequently, M.D., from U.T. Southwestern Medical School.
Terry Clark
1/83-12/96; M.S. (Chemistry), 1985; M.S (Computer Science), 1988; Ph.D. (Computer Science, University of Houston) 1996; subsequently, Assistant Professor of Computer Science, University of Kansas.
Girija Ganti
6/83-5/86; M.S., 1985; Ph.D., 1986; subsequently, Member of the Technical Staff, Lucent Bell Laboratories.
Gail Carlson
1/84-6/87; Ph.D.(Biochemistry, Texas A&M), 1987; subsequently, Research Director, American Veterinary Association.
Michael Mazor
1/85-8/89; Ph.D. (University of Houston) 1989; subsequently, Research Scientist, Dow Chemical.
Jean-Christophe Sauniere
12/85-12/86; M.S. (Computer Science) 1987; subsequently, National Service, France.
Jian Shen
1/87-6/90; Ph.D. (University of Houston) 1990; subsequently, Senior Research Investigator, Aventis, Inc.
Regis Pomes
1/88-6/93; Ph.D. (University of Houston) 1993; subsequently, Associate Professor, Department of Biochemistry, University of Toronto, Canada – Canada Research Chair Awardee, 2001.
William Cannon
12/88-5/94; Ph.D. ( University of Houston) 1994; subsequently, Research Scientist, Pacific Northwest National Laboratory.
Brock Luty
3/89-6/93; Ph.D. (University of Houston) 1993; subsequently, Director of Scientific Computing, Dart NeuroScience, San Diego, CA.
Samir El-Amrani
5/91-6/96; Ph.D. (University of Houston) 1996; subsequently, intellectual property law.
Michael J. Potter
10/93-6/98; Ph.D., 1998, subsequently, Chief Technical Officer, VeraChem LLC, Germantown, Maryland.
Paul Kirchhoff
10/93-6/98; Ph.D., 1988; subsequently, Research Scientist, Pfizer-Ann Arbor.
Jason Smart
1/95-6/98; Ph.D.(Physics), 1998; subsequently, Research Scientist, Incyte Genomics, Inc.
Sylvia Tara
5/96-10/98; Ph.D., 1998; subsequently, Director of Biosimilar Strategy in Amgen, Inc.
Roberto Lins
visitor 5/97-11/98; Ph.D., (Theoretical Biochemistry, Universidade Federal de Pernambuco, Brazil), 1999; subsequently, Professor of Chemistry, Universidade Federal de Pernambuco, Brazil. Currently, Research Scientist, Oswaldo Cruz Foundation, Brazil.
Paul I. W. de Bakker
visitor, 7/97-3/98; M. Pharm. (Pharmacological Chemistry, University of Utrecht) 1998; subsequently, Ph.D. student, Department of Biochemistry, Cambridge University; subsequently, Assistant Professor, Harvard Medical School Currently, Senior Director of Computational Genomics at Vertex Pharmaceuticals.
Nathan Baker
9/97-6/01; subsequently, Associate Professor of Biochemistry and Molecular Biophysics, Washington University, St. Louis; subsequently, Chief Scientist, Pacific Northwest National Laboratory – Sloan Research Fellow. Currently, Director of the Advanced Computing, Mathematics, and Data Division at Pacific Northwest National Laboratory.
Hagop Demirdjian
visitor 5/98-7/98; M.S. (Chemical Physics, ENS-Lyon) 1999; subsequently, Ph.D. student, Theoretical Chemistry, ENS-Paris.
Kaihsu Tai
9/98-12/02; Ph.D., 2002; Research Associate, University of Oxford, 2003 to 2009; with the European Chemicals Agency since 2010.
Tongye Shen
9/98-12/02; Ph.D. (Physics), 2002; subsequently, Research Scientist, Los Alamos National Laboratory; subsequently, Assistant Professor, Dept. of Biochemistry and Cellular and Molecular Biology, University of Tennessee, Knoxville
Larry Canino
10/98-12/01; M.S. (Physics), 2001; subsequently, scientific consulting.
Eric Scheeff
1/99-12/03; Ph.D. (Biomedical Sciences), 2003; subsequently, research scientist, The Salk Institute.
Burak Aksoylu
2/99-6/01; Ph.D. (Mathematics), co-advised with Mike Holst; Associate Professor of Mathematics, Texas A&M University-San Antonio.
Dennis Law
6/99-6/05; Ph.D. (Chemistry), 2005; subsequently, Research Scientist, Oak Ridge National Laboratory.
Ulf Börjesson
Visitor, 9/99-12/99; M.Sc. (Biotechnology, Uppsala Universite, Sweden) 2000; subsequently, Ph.D. student, Department of Physical Chemistry, ETH-Zürich.
Ernesto C. Andrianantoandro
1/00-9/01; M.Sc.; subsequently, Ph.D., Yale University; currently Scientific Editor, Cell Systems at Cell Press/Elsevier.
Julie Schames Pressman
4/00-4/05. NIH Pharmacology Training Grant Fellow; subsequently, Account Manager, BioProccess Division, MilliporeSigna.
Jennifer M. Bui
6/00-6/05; Ph.D. Chemistry (2005); subsequently, NSF Postdoctoral Fellow, Cambridge University, UK.
Alexander Perryman
7/00-6/05; Ph.D. (Biomedical Sciences); 2005; currently, Senior Scientist II, Repare Therapeutics, Montreal.
Laura Sagle
3/01-12/05; Ph.D. Chemistry (2005); subsequently, Assistant Professor of Chemistry, University of Cincinnati.
Aleksandra Walczak
visitor 6/01-9/01; subsequently, Research Scientist, Laboratoire Physique Théorique, Ecole Normale Supérieure, Paris.
Jessica Swanson
8/01-6/06 Ph.D; currently, Assistant Professor of Chemistry, University of Utah.
Thuy Dinh
1/02-12/06; Ph.D. (Chemistry), 2006; subsequently, independent consulting.
Kristin Toendel
visitor, 1/02-7/02 (Norwegian University of Science and Technology 2004); subsequently, Postdoctoral Fellow, Department of Cancer Research and Molecular Medicine at the Norwegian University of Science and Technology.
Barry Grant
visitor 9/02-12/02 (University of York 2004); currently, Associate Teaching Professor, Biological Sciences, UCSD.
John Mongan
9/02-6/06; Ph.D. Bioinformatics, (2006); currently, Assistant Professor of Radiology, University of California at San Francisco.
David Cerutti
9/02-6/07 Ph.D. Chemistry (2007); currently, GPU Optimization Engineer at Roivant Sciences in Quincy, MA.
Yuhui Cheng
9/02-6/07; Ph.D. Physical Chemistry (2007); subsequently, Postdoctoral Fellow, UCSD.
Jie Liu
6/03-6/08.
Grace Yang
7/03-3/05; Ph.D. Chemistry (2005); subsequently, at the Burnham Institute.
David Minh
10/04-6/07; Ph.D. Physical Chemistry, (2007); currently, Associate Professor of Chemistry, Illinois Institute of Technology.
Arneh Babakhani
3/05-6/09, Ph.D. Chemistry (2009); subsequently, M.D., U.S. Naval Medical School, currently, Medical Officer & Dept. Head, U.S. Navy (LCDR).
Kevin Litchfield
visitor 5/05-8/05, M.S. student, York University; subsequently; PPRS Pricing Expert, Norartis, London, UK
Jesper Sørensen
visitor 1/06-7/06, Ph.D. Chemistry, Aarhus University, Denmark., currently, Scientific Software Engineer, OpenEye Scientific Software, Inc.
Robert V. Swift
(Chemistry), 2/06-6/09. Ph.D. (2009); currently, Research Scientist, Relay Therapeutics, Inc.
Mikolai Fajer
(Chemistry), 1/07-9/11; currently, Research Scientist, Schrodinger Inc.
Morgan Lawrenz
1/07-6/11; Ph.D. (2011); currently, Associate Principal Scientist at Schrodinger, Inc., in San Diego.
Jacob Durrant
9/07-6/10; Ph.D. Biomedical Sciences (2010); Associate Professor of Biological Sciences, Univ. of Pittsburgh.
Paul Gasper
(Chemistry), 12/07-12/13; subsequently, Postdoctorl Fellow, University of Albany, RNA Institute.
Levi Pierce
(Chemistry), 7/08-7/12; subsequently; Director of Computation, Relay Therapeutics, Cambridge, MA
Tommy Sander
visitor 8/08-2/09. Ph.D., January 2011, University of Copenhagen, and will move to permanent position at Novo Nordisk in Copenhagen. 
Patricia Bauler
(Chemistry), 11/08-12/12; Ph.D. Chemistry (2012); currently, Faculty Support Assistant, UC Irvine.
Henrik Keranen
visitior, 4/09-8/09, Uppsala University, Upsula, Sweden; subsequently; Research Scientist, Lundbeck Pharmaceuticals.
William Sinko
6/09-7/12; Ph.D. Biomedical Sciences (2012); subsequently, Scientist, Dart NeuroScience, San Diego, CA. Currently, Senior Scientist, Schrodinger Inc., Boston.
Suryani Lukman
visitor 6/09-8/09; Ph.D. Chemistry (2011) Cambridge University, UK. Currently, Assistant Professor of Chemistry, Department of Applied Mathematics and Sciences, Khalifa University, Abu Dhabi.
Julia Romanowska
visitor 9/09-11/09; Ph.D. student, University of Warsaw. Subsequently, Postdoctoral Fellow, University of Bergen, Bergen, Norway.
Mehrnoosh Arrar
9/10-3/14, PhD Chemistry (2014); subsequently NSF Postdoctoral Fellow, University of Buenos Aires.
Lars Skjaerven
visitor 10/09-12/09; M.S. student, University of Bergen, Norway; currently, Senior Data Scientist, TV 2, Bergen.
Patrick Blachly
(Chemistry), 11/09-4/15; subsequently, Director, Data at InCloud Councel.
Kate (Rogers) Standish
(BMS), 11/09-6/13; Ph.D. Biomedical Sciences (2013); currently, Regional Medical Scientific Director Oncology, Merck Research Labs.
Aaron Friedman
(BMS), 1/09-12/13; Ph.D. Biomedical Sciences (2013); currently, Healthcare & Life Sciences Technology Leader, Partner Ecosystem, Amazon Web Services
Nuo Wang
(Chemistry), 9/10-9/15; subsequently Postdoctoral Fellow, California Institute of Technology; now Scientist, Google
Vincent Metzger
3/11-8/14; currently, postdoctoral fellow, U. New Mexico School of Medicine.
Joe Kaus
(Chemistry), 9/11-5/15; currently, Senior Software Engineer II at Relay Therapeutics in Cambridge MA.
M. Olivia (Kim) Pierce
(Chemistry) 2/12 - 6/15, currently, Principal Scientist, CADD, at Bristol Myers Squibb.
Anna Górska
6/12 - 9/12; subsequently, Ph.D. student, Universität Tübingen, Germany
Alisha Caliman
(Biomedical Sciences), 6/12-6/17, subsequently, Senior Scientist, AstraZeneca.
Julie Grouleff
visitor 9/12-3/13; GS, Aarhus University, Denmark. Postdoc, Aarhus University. Currently, Postdoctoral Fellow, Ontario Institute for Cancer Research, Toronto, Canada.
Ole Andersen
visitor 10/13-3/14; GS, Aarhus University, Denmark. Currently, Senior Bioinformatician, Qiagen.
Christopher Lee
(Chemistry) 6/14 - present.
Daniel Mermelstein
12/14 -5/18; Senior Software Engineer at Roivant Discovery
Kimberly, McCabe
(Bioengineering), 5/15 – 6/19; subsequently; Research Scientist at the Simula Research Laboratory in Norway.
Rohith Mohan
Visitor 6/15-8/15, Ph.D. student, University of California, Irvine; currently, Scientific R&D Development Manager, BIOVIA Dassault Systems.
Sara Kochanek
(Chemistry), 7/15-11/19; co-advised with Rommie Amaro. Currently, Investigator II, Novartis Institutes for BioMedical Research.
Alexandra “Sasha” Heyneman
(Chemistry), 9/15-12/17; co-advised with Rommie Amaro. Subsequently, Pharmacy School.
Ben Jagger
(Chemistry), 12/15-5/20; co-advised with Rommie Amaro. Subsequently, postdoc with Tanja Kortemme, UCSF.
Sara Carmignani
Visitor, 1/16-4/16; Ph.D. student Dept. of Theory, Max-Planck-Institut für Kohlenforschung, Muelhein an der Ruhr, Germany.
Da Shi
(Chemistry), 3/17-8/20; co advised with Ruben Abagyan. Currently, Senior Scientist, Schrodinger, Inc.
Terra Sztain
(Chemistry), 3/17-5/21; co-advised with Michael Burkart. Currently, Postdoc with Frank Noé, Free University of Berlin.
Christian Seitz
(Chemistry), 4/17 – present; co-advised with Rommie Amaro
Aslihan Iliyaz
Visitor, 10/21-3/22, Ph.D., student, University of Copenhagen, Denmark

Pregraduate and High School Students

Liton Hudson
9/82-5/83.
Zibandeh Bayat
6/83-5/85.
Tony Thang
1/89-8/90.
Raymond Tan
5/90-8/92. Subsequently, M.D. program, Tufts University.
Zachariah Dortch
6/90-7/90.
Henry Chang
7/90-8/91.
David Vaughn
8/90-1/91.
Jim Chuong
1/81-8/91.
Bhavana Desai
4/91-12/91.
Jeremy Martin
6/92-7/92.
John Tydlaska
6/92-7/92.
Jason Tibbits
7/92-9/92.
Irwin Lee
6/93-9/93; subsequently, M.D. program, Harvard University.
Brent Hanks
6/94-9/94; subsequently, M.D. program, Baylor College of Medicine.
Paul Clemons
6/94-5/95; subsequently, PhD in Molecular and Cellular Biology, Harvard, 2001; Chemical Biology Fellow, Broad Institute.
George Nguyen
6/95-8/95.
Jeffrey Tsai
7/95-9/96.
Erik Hom
8/95-9/97; subsequently, Postdoctoral Scholar, MCB, Harvard University.
Lawrence Li
5/96-12/96; subsequently, M.D. program, University of Illinois.
Allan Cruz
1/97-6/99.
Carrie Aroyan
3/98-6/99' subsequently, Ph.D. program, Synthetic Organic Chemistry, Boston College.
Kevin Masukawa
3/98-6/99; subsequently, Ph.D. program, Pharmaceutical Chemistry, UCSF.
Brent Gregersen
3/99-7/00; subsequently, Ph.D. program, Physical Chemistry, University of Minnesota. subsequently with D.E. Shaw Research and Development.
Helene Jensen
4/99-3/00; subsequently, M.S. program, Forensic Chemistry, University of New Haven.
Laura Neurauter
6/99-3/00.
Barry Smith
7/99-9/00; subsequently Adjunct Assistant Professor of Mathematics, University of California, Irvine.
Gregory Sims
12/99-6/01.
Greg Gidofalvi
6/00-9/00; subsequently, Ph.D. program, Chemical Physics, University of Chicago.
Christine Gould
6/01-9/01; subsequently, Ph.D. program, Biomedical Sciences, UCSD.
Chiansan Ma
6/01-9/01; subsequently, Ph.D. program, Chemical Physics, MIT.
Mike Tolleth
1/02-9/03.
Peter Sims
1/02-6/04 – Winner, J.E. Mayer Award for Undergraduate Research, UCSD – Currently, Associate Professor of Biochemistry and Molecular Biophysics, and of Systems Biology, Columbia University.
Toni Smith
3/02-8/03; subsequently, Ph.D. program, Chemistry, Iowa State University.
Michael Lim
6/02-8/02.
Angelique Eslami
6/02-8/02; subsequently, Ph.D. program, Biosciences, University of Iowa.
Maurice Zissen
6/02-8/02; subsequently, M.D. program, Stanford University.
Hovig Bayandorian
11-02-6/05; subsequently, Ph.D. program, Physics, UC Berkeley.
Tony Raubitschek
2/03-9/04.
Yonghui Yu
2/04-9/04.
Jennifer Greene
5/04-7/04. HHMI EXROP Scholar; subsequently, Ph.D. program, Biochemistry and Molecular Biophysics, University of Pennsylvania.
Peter Ung
6/04-6/06 – Winner of J.E. Mayer Award for Undergraduate Research, UCSD – subsequently, Senior Research Scientist, Icahn School of Medicine at Mount Sinai.
Irina Olshanskaya
9/04-12/04.
Erik Corona
1/05-6/05.
Shayri Greenwood
5/05-7/05; subsequently, HHMI EXROP Scholar; subsequently, pre Ph.D. Program, SUNY Stony Brook.
Maurice Zissen
8/05-4/06; subsequently, M.D. program, Stanford.
Matthew Chang
9/05-6/06.
Matthew Gonzales
11/05-5/06; subsequently, M.D./Ph.D program, UCSD.
Erik Johan Qvist
3/06-7/06; subsequently, Ph.D. program, Chemistry, Lund University Sweden.
Lily Cheng
10/16-7/08; Subsequently MD program UC Davis. Currently, General Surgery Resident, UCSF.
Conor Riley
9/06-1/08; subsequently, Research Associate, Wildcat Discovery Technologies.
Adnan Akil
9/07-1/08.
Alexandra Goetz
9/07-1/08.
Xuanyao Liu
2/08-6/08 (exchange student, National Univ. Singapore). Working with Barry Grant.
Jeffry Yin
1/08-3/08 (academic internship program course; paper on drug design; 4 units credit).
Nicolas Sawaya
4/08; subsequently, graduate student, Harvard University.
Jeffrey Sung
4/08-6/10; currently, Software Engineer, ComponentWise Solutions, Inc., Washington, DC
Meghan Cain
6/08-8/08; subsequently, undergraduate student, Rensselaer Polytechnic Institute, starting 9/09.
Michelle Zhou
9/08-6/12; subsequently, Medical Student UC Irvine.
Daniel Dadon
1/09-7/10. subsequently, Director of Scientific Strategy Business Development, Elektrofi, Inc.
Homero Vazquez
6/09-9/10, HHMI EXROP Scholar.
Ben Wilson
6/09-8/09, HHMI EXROP Scholar.
Sam Cho
6/09-8/09, visitor, Hamilton College.
Nuo Wang
8/09-1/10; exchange student from Hong Kong University. Subsequently, PhD, UCSD; Postdoctoral Fellow, California Institute of Technology; now Scientist, Google
Victoria Fashakin
6/10-8/10; HHMI EXROP Scholar; currently M.D. student, Columbia University.
Kalli Kappel
9/10-8/14; subsequently, PhD, Stanford University and postdoc, MIT.
Zara Perumal
5/12-8/12; subsequently B.S., M.S., computer science at MIT. Currently, Software Engineer, Google, Cambridge, MA.
Carlos Hernández
6/12-8/12, HHMI EXROP Scholar. Subsequently, Stanford University.
Rigney Turnham
7/12-8/12, SURF summer student. Subsequently, University of Washington Seattle.
Jason Dizon
9/12-4/13.
Kimberley Insigne
10/12-6/13.
Aishwarya Venkatramani
9/15 – 6/18; currently, MD/PhD (Bioengineering) program at Stanford.
Hyun (Christy) Lee
1/16 - 6/16.
Rachel Kretsch
5/16-7/16, 5/16-7/16, REU visitor from Harvey Mudd College; currently, pursuing MA in Science and Security at Kings College London before starting in the Ph.D. program in Biophysics at Stanford in 2019.
Yibei Jiang
6/17 – 6/18; currently, scientist at the biotech startup Junodox.
Ramces Gonzales
6/17 - 8/17, visitor, UC Merced, Stars Program; currently, PhD program in Electrical and Computer Engineering at UC Davis.
Guan-yi (Kyle) Li
5/18 – 8/21.
Jianing (Bruce) Wang
7/18 – 9/19.
Andy Mitchell
7/19 – 6/21. Currently, Ph.D. program in chemistry, Stanford.
Shengjun You
11/19 – 6/21. Currently, graduate program in biostatistics program, Johns Hopkins.
Kyra Wu
1/20 – 6/21, Canyon Crest High School. Currently, starting undergraduate work at UCSD.
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