McCammon Group Meeting Archive


Date Speaker Title
January 6 Sara Nichols Flexibility and Selectivity in Computer-Aided Inhibitor Discovery
January 13 Mikolai Fajer Initial Results for REXAMD Protein Kinase A Simulations
January 20 Wilfred Li Computer Aided Drug Discovery Pipeline: Ensemble based Virtual Screening using Opal Services and Vision Workflow Environment
January 27 Gary Huber Coupling the continuum and particulate regimes in simulations of diffusion
February 3 Yi Wang The implementation and application of accelerated MD in NAMD
February 10 Sarah Williams Investigating the Dynamics and Inhibition of Enzymes of the Non- Mevalonate Pathway
February 17 Riccardo Baron Water: Active or Passive Player in Cavity-Ligand Recognition & Binding
February 24 Paul Gasper Examining the Allosteric Network of Thrombin-Thrombomodulin through MD/AMD Simulations
March 3 - No Group Meeting
March 10 Elaine Thompson Dynamics and Docking to Protein Kinase A Holoenzyme
March 17 Yuhui Cheng Numerical analysis of Ca signaling in rodent ventricular myocytes with realistic transverse-axial tubular geometry
March 24 - No Group Meeting
March 31 Jacob Durrant Application of Neural Networks to High-Affinity Ligand Identification
April 7 Morgan Lawrenz Impact of calcium on neuraminidase dynamics and binding free energy
April 14 Cesar de Oliveira Proline Racemase: A Promising New Target for Chagas’ Disease
April 21 - No Group Meeting
April 28 Phineus Markwick AMD Three Ways
May 5 Tom Leyh (Albert Einstein College of Medicine, Yeshiva University, NY) Why nature clusters linked catalytic functions
May 12 Barry Grant Electrostatically Biased Binding in Kinesin-Microtubule Association
May 19 Anthony Ivetac Exposing Druggable Allosteric Sites: an MD Ensemble-Based Approach
May 26 Thorsten Woelfle (SDSC, University of Erlangen, Germany) Density-Functional calculations on Charge-Transfer excitations and Scanning Tunneling Microscopy
June 2 Juanma Sanchez Excited state intramolecular proton transfer process reactions coupled with non adiabatic processes: Electronic structure and quantum dynamical approaches
June 9 Jeffrey Sung
Yi, Jeff, Mikolai, Morgan
Brownian Dynamics Simulations of Influenza Proteins
Highlights from workshop on free energy methods in drug design
June 16 - No Group Meeting
June 23 - No Group Meeting
June 30 - No Group Meeting
July 7 Lili Peng The role of computer simulations in the preclinical development of a semiflexible polymeric anticancer therapeutic
July 14 Ryosuke Ishizuka Reference Interaction Site Model with Groups
July 21 Irina Tikhonova Molecular Modelling for Bridging between Chemistry and Biology of G Protein Coupled Receptors
July 28 Levi Pierce Accelerating Ab-initio Molecular Dynamics
August 4 - No Group Meeting
August 11 Jeff Wereszczynski Improving atomic scale models of p97 to fit experimentally determined density maps
August 18 Denis Bucher Accelerated MD simulation study of the maltose-binding protein
August 25 No Group Meeting TBA
September 1 Sara Nichols Receptor effects on docking predictive power
September 2 Alex Perryman Allosteric sites in HIV protease: In silico discovery to crystallographic validation
September 8 Steffen Lindert (Vanderbilt) Folding proteins into medium resolution cryoEM density maps
September 15 Bill Sinko Virtual and Chemical Screening for Inhibitors of the Akt Phosphatase, PHLPP
September 22 Patricia Bauler Channeling by Proximity: The Catalytic Advantages of Active Site Colocalization Using Brownian Dynamics
September 29 Mikolai Fajer TBA
October 6 Gary Huber TBA
October 15 No Group Meeting -
October 20 Yi Wang Computer-aided Lead Identification for M. tuberculosis Enzyme RmlD
October 27 Elaine Thompson Relaxed Complex Screening on Protein Kinase A
November 3 Aaron Friedman Using enhanced conformational sampling to treat prion diseases
November 10 Riccardo Baron Model Cavity-Ligand Recognition Under Water's Influence
November 17 Paul Gasper Docking and Dynamics in the Protein Kinase G Regulatory Domain
November 24 No Group Meeting -
December 1 Jacob Durrant TBA
December 8 Morgan Lawrenz Effects of biomolecular flexibility and active site chemical properties on accuracy and reliability of alchemical binding free energy calculations
December 15 - No Group Meeting
December 20 Willy Wriggers TBA
December 29 - No Group Meeting