Flexible Gaussian Accelerated Molecular Dynamics to Enhance Biological Sampling-Reference-Cited by-同舟云学术

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Flexible Gaussian Accelerated Molecular Dynamics to Enhance Biological Sampling

Published:2023-08-31 Issue:18 Volume:19 Page:6521-6531
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Gracia Carmona Oriol¹^ORCID,Oostenbrink Chris¹²^ORCID

Affiliation:

1. Institute for Molecular Modeling and Simulation, Department of Material Sciences and Process Engineering, University of Natural Resources and Life Sciences, Vienna. Muthgasse 18, 1190 Vienna, Austria

2. Christian Doppler Laboratory for Molecular Informatics in the Biosciences, University of Natural Resources and Life Sciences, Vienna. Muthgasse 18, 1190 Vienna, Austria

Funder

Austrian Science Fund

Christian Doppler Forschungsgesellschaft

Bundesministerium f?r Digitalisierung und Wirtschaftsstandort

?sterreichische Nationalstiftung f?r Forschung, Technologie und Entwicklung

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00619

Reference64 articles.

1. Molecular dynamics simulations of biomolecules

2. Molecular dynamics simulations: advances and applications

3. Molecular dynamics simulations

4. Biomolecular Modeling: Goals, Problems, Perspectives

5. Thermodynamics and Free Energy Landscape of BAR-Domain Dimerization from Molecular Simulations

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1. Methods for Classical-Mechanical Molecular Simulation in Chemistry: Achievements, Limitations, Perspectives;Journal of Chemical Information and Modeling;2024-08-13

2. Computer-Aided Tunnel Engineering: A Promising Strategy for Improving Lipase Applications in Esterification Reactions;ACS Catalysis;2023-12-11

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