McCammon Group Meeting Archive


Date Speaker Title
January 5 Cesar Oliveira Designing New T. cruzi Proline Racemase Inhibitors: A B-cell Mitogen from Chagas’ Disease
January 12 Barry Grant Conformational Selection and Allostery in G-proteins: Towards Rational Drug Design for Ras and Rho
January 19 Ryosuke Ishizuka Binding Analysis of the anticoagulant protein in complex with the GLA domain of Factor X
January 26 Juanma Sanchez Conformational Sampling Methods in Binding Free Energy Calculations: Small Host-Guest Complexes
February 2 Levi Pierce Revealing the Molecular Plasticity of P450cam using Adaptive Accelerated Molecular Dynamics
February 9 Jeff Wereszczynksi Nucleotide Dependent Conformational Changes in the Get3 Homodimer
February 16 Denis Bucher Mechanism of Ligand Recognition in the Maltose-Binding Protein
February 23 Sara Nichols Receptor conformations in drug discovery:Assessment and importance with respect to the Androgen Receptor
March 2 - No Group Meeting
March 9 - No Group Meeting
March 16 Patricia Bauler Hybrid Diffusion Method: Moving from 1D to Radial Space
March 23 Pete Kekeneys-Huskey Multi-scale Modeling of Cardiac Excitation-Contraction Coupling
March 30 Mikolai Fajer The Final Stretch: Speeding Up REXAMD and Fixing Double Decoupling in AMBER
April 6 - No Group Meeting
April 13 Gary Huber Estimation of Probability Density Functions from Data
April 20 Yi Wang Enhanced lipid diffusion and mixing in accelerated molecular dynamics
April 27 - No Group Meeting
May 4 - No Group Meeting
May 11 Patrick Blachly Moving forward with constant pH molecular dynamics methodologies: Insight from pKa blind prediction studies of staphylococcal nuclease proteins
May 18 - No Group Meeting
May 25 Morgan Lawrenz Using computational alchemy to predict protein-ligand binding free energies
June 1 - No Group Meeting
June 8 Aaron Friedman CrystalDock: A new approach to fragment-based drug design
June 15 - No Group Meeting
June 22 - No Group Meeting
June 29 Riccardo Baron CUC[7] water-host-guest update and next moves
July 6 Paul Gasper Examing the Allosteric Network of Thrombin though Molecular Dynamics Simulations
July 13 Cesar Oliveira Exploring the Conformational Landscape of T. cruzi Proline Racemase on Anton, a Special-Purpose Machine for Molecular Dynamics Simulation
July 20 Kate Rogers Free Energy Estimation of Host-Guest Binding : the good, the bad, and the ugly...
July 27 Levi Pierce Cyclotides: Unraveling the Knot
August 3 - No Group Meeting
August 10 Jeff Wereszcynski "Using aMD and Free Energy Calculations to Elucidate the Nucleotide Dependent Pathways of GET3"
August 17 Peter Tieleman Computer Simulations of Lipids and Membrane Proteins
August 24 Denis Bucher First Steps in the Computational Study of Ca2+ Independent Phospholipase A2
August 31 Juanma Ortiz-Sanchez Enhancing the Search of Conical Intersections in Ab Initio Simulations
September 7 Elaine Thompson A non-phosphate agonist of protein kinase A
September 14 - No Group Meeting
September 21 - No Group Meeting
September 28 Sara Nichols C-X-C chemokine receptor type 4 (CXCR-4): Dynamics, Dimerization and Drug Design
October 5 Bill Sinko A New Equation to Regulate Boost Energy in aMD Simulations, the Windowed Method
October 12 Patricia Bauler Dihydropteroate Snythase: Preliminary Steps in the Drug Design Process
October 19 Pete Kekenes-Huskey Multi-scale Modeling of Calcium Dynamics in Cardiac Ventricular Myocytes"
October 26 Yi Wang Comparative Analysis of the Antimicrobial Peptide CM15 in Model Lipid Bilayers
November 2 - No Group Meeting
November 9 - No Group Meeting
November 16 Steffen Lindert Molecular Dynamics and Calcium Binding Studies on Troponin C
November 23 - No Group Meeting
November 30 Pat Blachly Confronting metals in active site studies and biomolecular simulations
December 07 No Group Meeting
December 14 Aaron Friedman Toward the design of selective cathepsin inhibitors
December 21 - No Group Meeting
December 28 - No Group Meeting