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Physical Chemistry Chemical Physics : PCCP|June 27, 2017
An adaptive bias - hybrid MD/kMC algorithm for protein folding and aggregationEmanuel K Peter, Joan-Emma SheaThe Journal of Chemical Physics|September 3, 2020
CORE-MD, a path correlated molecular dynamics simulation methodEmanuel K Peter, Joan-Emma Shea, Alexander SchugThe Journal of Chemical Physics|August 1, 2016
A canonical replica exchange molecular dynamics implementation with normal pressure in each replicaEmanuel K Peter, Igor V Pivkin, Joan-Emma SheaThe Journal of Chemical Physics|April 17, 2015
A kMC-MD method with generalized move-sets for the simulation of folding of α-helical and β-stranded peptidesEmanuel K Peter, Igor V Pivkin, Joan-Emma SheaPhysical Chemistry Chemical Physics : PCCP|April 26, 2016
Coarse kMC-based replica exchange algorithms for the accelerated simulation of protein folding in explicit solventEmanuel K Peter, Joan-Emma Shea, Igor V PivkinThe Journal of Chemical Physics|September 16, 2021
CORE-MD II: A fast, adaptive, and accurate enhanced sampling methodEmanuel K Peter, Dietmar J Manstein, Joan-Emma Shea, et al.The Journal of Chemical Physics|December 16, 2014
How water layers on graphene affect folding and adsorption of TrpZip2Emanuel K Peter, Mrigya Agarwal, BongKeun Kim, et al.Journal of Molecular Biology|August 26, 2006
Folding landscapes of the Alzheimer amyloid-beta(12-28) peptideAndrij Baumketner, Joan-Emma SheaCurrent Topics in Medicinal Chemistry|January 24, 2013
Insights into Aβ aggregation: a molecular dynamics perspectiveJoan-Emma Shea, Brigita UrbancThe Journal of Physical Chemistry Letters|November 14, 2019
Distinct and Nonadditive Effects of Urea and Guanidinium Chloride on Peptide SolvationPritam Ganguly, Joan-Emma SheaPageof 18