McCammon Group Meeting Archive


Date Speaker Title
January 3 - No Group Meeting
January 10 Yongcheng Zhou Elastic modeling of macromolecular conformational change
January 17 Rommie Amaro The AutoDock Talk!
January 24 Yuhui Cheng The development of the SMOL package
January 31 - No Group Meeting
February 7 Benzhuo Lu Electrostatics, density distribution, and diffusion
February 14 David Minh Applying Statistical Mechanics to the Interpretation of Biased Experiments
February 21 Catherine Burt
Case Studies On The Application Of Computational Chemistry Techniques Within The Antivirals Therapeutic Area
February 28 Alemayehu Gorfe Abebe (i) lipidated peptides in membrane: free energy and structure perturbation (ii) dynamics of acetylcholinesterase tetramer
March 7 - No Group Meeting
March 14 Arneh Babakhani The dynamical and energetic properties of proteins in membranes
March 21 Cesar Oliveira Alanine Dipeptide in Aqueous Solution: Estimating kinetic rates from all-atom explicit solvent accelerated molecular dynamics simulations
March 28 Eduard Mateescu Minimal cells and the smallest bacterial genome - short review
April 4 Barry Grant Functional Dynamics of NTPases: A comparative study of different ATP and GTP binding proteins
April 11 Donald Hamelberg Sampling slow diffusive conformational fluctuations of proteins with accelerated molecular dynamics
April 18 Sergio Wong Past and present: loop dynamics during antibody maturation and thermodynamics of hot-spot residues in protein-protein interactions
April 25 Ivalyo Ivanov Global Collective Motions and Barriers to Ion Translocation in Receptors from the Cys-loop Family
May 2 - No Group Meeting
May 9 Dave Cerrutti Models for Solvated Biomolecular Systems
May 16 Magdalena Gruziel
University of Warsaw
From microscopic MC simulations to macroscopic solvation models
May 23 Yuhui Cheng Multiscale Simulation of Biochemically Reacting Systems
May 30 David Minh Free Energy Reconstruction from Irreversible Single-Molecule Pulling Experiments
June 6 Ilja Khavrutskii How and why water enters a nanopore: a test case study
June 13 David Zhang Accelrys Discovery Studio 1.7 demo
June 20 Xiaolin Cheng Modeling of Ligand Recognition in nAChRs
June 27 Rob Swift Conformational Dynamics of the mRNA Capping Enzyme
July 4 - No Group Meeting
July 11 Chia-en Chang Changes in Entropy and Protein Dynamics in PKA and AKAP Binding
July 18 - No Group Meeting
July 25 Ricardo Baron Induced-fit in receptor-ensemble-based drug design: choice of ensemble and predictive power
August 1 Gary Huber UCBD: Toward scalable simulations of biomolecular interactions
August 8 Sarah Williams The study of the conformational dynamics of HIV-1 PR using Reversible Digitally Filtered Molecular Dynamics
August 15 Adam Van Wynsberghe Normal Mode Analysis: Validation, Application, and Instruction
August 22 - No Group Meeting
August 29 Yongcheng Zhou Electrostatic mediated neurotransmitter release
September 5 Benzhou Lu Toward more realistic and accurate continuum modeling
September 12 Arneh Babakhani Targeting the Acetylcholine Binding Protein: Molecular Dynamics and Docking
September 19 Joe Dzubiella Insights from unzipping a halophilic zipper
September 26 Alemayehu Gorfe Abebe Mapping the Nucleotide- and Isoform-Dependent Conformational States of GTPases
October 3 - No Group Meeting
October 10 - No Group Meeting
October 17 Rommie Amaro Investigations of the Avian Influenza Neuramindase
October 23 - No Group Meeting
October 31 Cameron Mura Molecular dynamics of a kB DNA element
November 7 Neelesh A. Patankar Brownian simulations with fluctuation hydrodynamics
November 14 - No Group Meeting
November 21 Yuhui Cheng Diffusional Channeling in the Sulfate Activating Complexes
November 28 Thomas Leyh Channeling in Sulfate Activating Complexes
December 4 Seth Olsen Photochemical pathways of animal pigment molecules: fluorescent protein chromophores and melanin building blocks
December 12 Cesear Oliveira 1. Differences in the Dynamic Behavior of Matrix Metalloproteinases Provides new Insights for the Design of Selective Inhibitors
2. Reversible Folding of TRP-Cage Protein by Accelerated Molecular Dynamics