Extending the Stochastic Titration CpHMD to CHARMM36m
Author:
Affiliation:
1. BioISI - Instituto de Biossistemas e Ciências Integrativas, Faculdade de Ciências, Universidade de Lisboa, 1749-016 Lisboa, Portugal
Funder
Horizon 2020 Framework Programme
Funda??o para a Ci?ncia e a Tecnologia
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.2c04529
Reference99 articles.
1. Simulation of protein conformational freedom as a function of pH: constant-pH molecular dynamics using implicit titration
2. Explicit-solvent molecular dynamics simulation at constant pH: Methodology and application to small amines
3. Constant-pH molecular dynamics using stochastic titration
4. Simulating proteins at constant pH: An approach combining molecular dynamics and Monte Carlo simulation
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