Coarse kMC-based replica exchange algorithms for the accelerated simulation of protein folding in explicit solvent-Reference-Cited by-同舟云学术

Coarse kMC-based replica exchange algorithms for the accelerated simulation of protein folding in explicit solvent

Author:

Peter Emanuel K.¹²³⁴,Shea Joan-Emma⁵⁶⁷⁸⁹,Pivkin Igor V.¹²³⁴¹⁰

Affiliation:

1. Institute of Computational Science

2. Faculty of Informatics

3. University of Lugano

4. Switzerland

5. Department of Chemistry and Biochemistry

6. Department of Physics

7. University of California

8. Santa Barbara

9. USA

10. Swiss Institute of Bioinformatics

Abstract

In this paper, we present a coarse replica exchange molecular dynamics (REMD) approach, based on kinetic Monte Carlo (kMC).

Funder

National Science Foundation

David and Lucile Packard Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

Reference85 articles.

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