Development of transferable coarse-grained models of amino acids

Author:

Conway Olivia1234,An Yaxin1234,Bejagam Karteek K.1234,Deshmukh Sanket A.1234ORCID

Affiliation:

1. Department of Chemical Engineering

2. Virginia Tech

3. Blacksburg

4. USA

Abstract

We have developed transferable coarse-grained (CG) models of the twenty standard amino acids, which can be used to perform molecular dynamics (MD) simulations of peptide amphiphiles (PAs) in the presence of explicit solvent.

Funder

Virginia Polytechnic Institute and State University

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,Industrial and Manufacturing Engineering,Process Chemistry and Technology,Energy Engineering and Power Technology,Biomedical Engineering,Chemical Engineering (miscellaneous),Chemistry (miscellaneous)

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2. Understanding the Functional Roles of Amino Acid Residues in Enzyme Catalysis

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5. Asymmetric α-arylation of amino acids

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