McCammon Group Meeting Archive


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
Bacterial Two-Component Signaling Systems
June 10 Rodney Harris
Oleg Trott
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