Best Practices in Constant pH MD Simulations: Accuracy and Sampling-Reference-Cited by-同舟云学术

Best Practices in Constant pH MD Simulations: Accuracy and Sampling

Published:2022-09-15 Issue:10 Volume:18 Page:6134-6147
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Buslaev Pavel¹^ORCID,Aho Noora¹,Jansen Anton²,Bauer Paul²^ORCID,Hess Berk³,Groenhof Gerrit¹^ORCID

Affiliation:

1. Nanoscience Center and Department of Chemistry, University of Jyväskylä, 40014 Jyväskylä, Finland

2. Department of Applied Physics, Science for Life Laboratory, KTH Royal Institute of Technology, 100 44 Stockholm, Sweden

3. Department of Applied Physics and Swedish e-Science Research Center, Science for Life Laboratory, KTH Royal Institute of Technology, 100 44 Stockholm, Sweden

Funder

Vetenskapsr?det

European Commission

Academy of Finland

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00517

Reference74 articles.

1. Molecular Dynamics Simulation for All

2. Observe while it happens: catching photoactive proteins in the act with non-adiabatic molecular dynamics simulations

3. Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS

4. Biophysical experiments and biomolecular simulations: A perfect match?

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