Improving the Efficiency of Configurational-Bias Monte Carlo: Extension of the Jacobian–Gaussian Scheme to Interior Sections of Cyclic and Polymeric Molecules-Reference-Cited by-同舟云学术

Improving the Efficiency of Configurational-Bias Monte Carlo: Extension of the Jacobian–Gaussian Scheme to Interior Sections of Cyclic and Polymeric Molecules

Published:2017-08-02 Issue:9 Volume:13 Page:4043-4053
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Sepehri Aliasghar¹,Loeffler Troy D.¹,Chen Bin¹^ORCID

Affiliation:

1. Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803-1804, United States

Funder

Division of Chemistry

Office of Experimental Program to Stimulate Competitive Research

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00478

Reference51 articles.

1. Configuration-dependent properties of polymer chains

2. Experimentally observed conformation-dependent geometry and hidden strain in proteins

3. Combining Conformational Flexibility and Continuum Electrostatics for Calculating pKas in Proteins

4. A method for the direct calculation of chemical potentials for dense chain systems

5. Configurational bias Monte Carlo: a new sampling scheme for flexible chains

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