An adaptive bias – hybrid MD/kMC algorithm for protein folding and aggregation-Reference-Cited by-同舟云学术

An adaptive bias – hybrid MD/kMC algorithm for protein folding and aggregation

Published:2017 Issue:26 Volume:19 Page:17373-17382
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Peter Emanuel K.¹²³⁴^ORCID,Shea Joan-Emma⁵⁶⁷⁸⁹^ORCID

Affiliation:

1. Department of Pharmacy and Chemistry

2. Institute of Physical and Theoretical Chemistry

3. University of Regensburg

4. Germany

5. Department of Chemistry and Biochemistry

6. Department of Physics

7. University of California

8. Santa Barbara

9. USA

Abstract

We present a novel hybrid Molecular Dynamics/kinetic Monte Carlo (MD/kMC) algorithm based on a dynamical redefinition of biases throughout the simulation. This algorithm is applied to the study of protein folding and aggregation in explicit solvent.

Funder

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP03035E

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