| Date | Speaker | Title |
|---|---|---|
| January 7 | Ross Walker | Insights into the activation pathway of the adenovirus protease enzyme using Nudged Elastic Band simulations |
| January 14 | Marco Gallo | Molecular simulations of binary mixtures of H2/CH4 in titanosilicates, silicalite and Metal-Organic Frameworks (MOFs) |
| January 21 | Tommy Sander | Modeling the structure and dynamics of the GABA-A receptor |
| January 28 | Mikolai Fajer | Using multi-state information in REXAMD |
| February 4 | Adam Van Wynsberghe | Presnt, (Past, and Future): Current Multi-scale modeling efforts + going back to my MD future |
| February 11 | Gary Huber | Electric fields and charges in Brownian dynamics simulations |
| February 25 | Sarah Williams | Coupling Constant pH Molecular Dynamics with Enhanced Sampling Techniques |
| March 4 | Elaine Thompson | Comparing Protein Structures by Surface Mapping |
| March 11 | Yi Wang | Nucleotide binding in the mitochondrial ADP/ATP carrier |
| March 18 | Piotr Setny | Hydrophobic effects in vicinity of concave nanoscopic objects |
| March 25 | Riccardo Baron | Principles of Absolute Entropy Convergence |
| April 1 | Nicolas Wolff
Pasteur Institute |
Molecular basis of viral pathogenicty: Interaction of the Rabies virus glycoprotein with the PDZ domain of host proteins |
| April 8 | Yuhui Cheng | Ca2+ diffusion in t-tubule on cardiac excitation-contraction coupling |
| April 15 | Jacob Durrant | Update: Secondary Target Identification Scheme |
| April 22 | - | No Group Meeting |
| April 29 | Rob Swift | Structure-function relationships in enzymes of the nucleotidyltransferase superfamily: RNA ligation & mRNA capping |
| May 6 | - | No Group Meeting |
| May 13 | Phineus Markwick | "Acceleration Games":Studying the Functional Dynamics of I-Kappa-B-Alpha and Investigating the Plasticity of Cytochrome P450 |
| May 20 | Morgan Lawrenz | Computational Investigations of Inhibitor Binding to Avian Influenza N1 Neuraminidase Using Accurate Binding Free Energy Calculations |
| May 27 | Cesar Oliveira | The Kiss of Death: Chagas' Disease |
| June 3 | Hendrik Szurmant TSRI |
Bacterial Two-Component Signaling Systems |
| June 10 | Rodney Harris Oleg Trott TSRI |
AutoLigand: A ligand binding site identification tool AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization and multithreading |
| June 17 | - | No Group Meeting |
| June 24 | Ilja Khavrutskii | Protein-ligand and protein-protein interactions in PKA |
| July 1 | - | No Group Meeting |
| July 8 | - | No Group Meeting |
| July 15 | Damian Mooney (Univeristy College Dublin) | Engineering Insights from Molecular Simulation: from Ionic Liquids to Proteins |
| July 22 | Barry Grant | Electrostatic steering in kinesin-tubulin association |
| July 29 | Tony Ivetac | Searching for Novel HIV-1 Reverse Transcriptase Inhibitors Using a Relaxed Complex Approach |
| August 7 | Sean Smith | Proton chain transfer in the GFP photocycle: Kinetic isotope effect and QM/MM in HcRed |
| August 12 | Roger Tsien | Why We Need To Design Better Protease Substrates |
| August 19 | - | No Group Meeting |
| August 26 | M. Rami Reddy (Metabasis Therapeutics, Inc.) | Use of Computer-Assisted Drug Design Methods and Structural Biology in the Discovery of a New Class of Clinical Candidates for Diabetes |
| September 2 | Dong Xu | AutoDock2MMGBSA, A Novel Fragment Based Computer-Aided Drug Design (CADD) Tool for Docking Refinement and Rescoring |
| September 9 | Ryosuke Ishizuka | "Generalized Langevin Equation and Mode Coupling Approximations for Solute and Solvent |
| September 16 | Henrik Keränen (Uppsula University, Sweden Lars Skjaerven (University of Bergen, Norway) |
Finding New Inhibitors for the Kiss of Death Deciphering the Allosteric Communication in the Chaperonin GroEL-GroES |
| September 23 | - | No Group Meeting |
| September 30 | Julia Romanowska (University of Warsaw) | TBA |
| October 7 | Lili Peng | Coarse-graining of polymeric-drug nanoparticles for cancer therapy |
| October 14 | Istvan Kolossvary (D.E. Shaw Research) | TBA |
| October 21 | - | No Group Meeting |
| October 28 | Noeris Salam (Schrodinger) | TBA |
| November 4 | Jeff Wereszczynski | TBA |
| November 11 | No Group Meeting | |
| November 18 | - | No Group Meeting |
| November 18 | - | No Group Meeting |
| November 25 | - | No Group Meeting |
| December 2 | Levi Pierce | Computational Modeling of DNA Sequence Effects on the Nucleosome Core Particle |
| December 9 | No Group Meeting | TBA |
| December 16 | Denis Bucher | How Do Enzymes Perform and Control Radical Chemistry? An Ab initio MD study |
| December 23 | - | No Group Meeting |
| December 30 | - | No Group Meeting |