Avoiding non-equilibrium effects in adaptive biasing force calculations-Reference-Cited by-同舟云学术

Avoiding non-equilibrium effects in adaptive biasing force calculations

Published:2020-06-04 Issue:5 Volume:47 Page:390-394
ISSN:0892-7022
Container-title:Molecular Simulation
language:en
Short-container-title:Molecular Simulation

Author:

Miao Mengyao¹,Fu Haohao¹,Zhang Hong¹,Shao Xueguang¹²,Chipot Christophe³⁴,Cai Wensheng¹

Affiliation:

1. Tianjin Key Laboratory of Biosensing and Molecular Recognition, Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin, People’s Republic of China

2. State Key Laboratory of Medicinal Chemical Biology, Nankai University, Tianjin, People’s Republic of China

3. Laboratoire International Associé Centre National de la Recherche Scientiﬁque et University of Illinois at Urbana−Champaign, Vandœuvre-lès-Nancy cedex, France

4. Department of Physics, University of Illinois at Urbana−Champaign, 1110 West Green Street, Urbana, IL 61801, USA

Funder

China Postdoctoral Science Foundation

National Natural Science Foundation of China

National Science Foundation of Tianjin, China

Publisher

Informa UK Limited

Subject

Condensed Matter Physics,General Materials Science,General Chemical Engineering,Modelling and Simulation,Information Systems,General Chemistry

Link

https://www.tandfonline.com/doi/pdf/10.1080/08927022.2020.1775222

Reference43 articles.

1. Selective enhanced sampling in dihedral energy facilitates overcoming the dihedral energy increase in protein folding and accelerates the searching for protein native structure

2. Importance of time-ordered non-uniform sampling of multi-dimensional NMR spectra of Aβ1–42 peptide under aggregating conditions

3. Adaptive Splitting Integrators for Enhancing Sampling Efficiency of Modified Hamiltonian Monte Carlo Methods in Molecular Simulation

4. Correction: Free energy profiles for unwrapping the outer superhelical turn of nucleosomal DNA

5. Simulating the free energy of passive membrane permeation for small molecules

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