A New Mixed All-Atom/Coarse-Grained Model: Application to Melittin Aggregation in Aqueous Solution-Reference-Cited by-同舟云学术

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A New Mixed All-Atom/Coarse-Grained Model: Application to Melittin Aggregation in Aqueous Solution

Published:2017-06-21 Issue:8 Volume:13 Page:3881-3897
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Shelley Mee Y.¹,Selvan Myvizhi Esai²,Zhao Jun³,Babin Volodymyr¹,Liao Chenyi⁴,Li Jianing⁴^ORCID,Shelley John C.¹^ORCID

Affiliation:

1. Schrödinger, Inc., 101 SW Main Street, Suite 1300, Portland, Oregon 97204, United States

2. Schrödinger, Inc., 120 W. 45th Street, 17th Floor, New York, New York 10036, United States

3. Cancer and Inflammation Program, National Cancer Institute, Frederick, Maryland 21702, United States

4. Department of Chemistry, University of Vermont, Burlington, Vermont 05405, United States

Funder

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00071

Reference124 articles.

1. PepBind: A Comprehensive Database and Computational Tool for Analysis of Protein–peptide Interactions

2. PepSite: prediction of peptide-binding sites from protein surfaces

3. Encounter complexes and dimensionality reduction in protein–protein association

4. Versatile communication strategies among tandem WW domain repeats

5. Systematic Discovery of New Recognition Peptides Mediating Protein Interaction Networks

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3. From Milliseconds to Minutes: Melittin Self-Assembly from Concerted Non-Equilibrium Pressure-Jump and Equilibrium Relaxation Nuclear Magnetic Resonance;The Journal of Physical Chemistry Letters;2024-02-12

4. Multiscale Simulations to Discover Self-Assembled Oligopeptides: A Benchmarking Study;Journal of Chemical Theory and Computation;2023-11-28

5. Machine Learning-Guided Adaptive Parametrization for Coupling Terms in a Mixed United-Atom/Coarse-Grained Model for Diphenylalanine Self-Assembly in Aqueous Ionic Liquids;Journal of Chemical Theory and Computation;2023-09-19

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