Cooperativity and Frustration Effects (or Lack Thereof) in Polarizable and Non-polarizable Force Fields-Reference-Cited by-同舟云学术

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Cooperativity and Frustration Effects (or Lack Thereof) in Polarizable and Non-polarizable Force Fields

Published:2023-10-27 Issue:21 Volume:19 Page:7715-7730
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Nochebuena Jorge¹^ORCID,Piquemal Jean-Philip²^ORCID,Liu Shubin³⁴^ORCID,Cisneros G. Andrés¹⁵^ORCID

Affiliation:

1. Department of Physics, University of Texas at Dallas, Richardson, Texas 75080, United States

2. Laboratoire de Chimie théorique, Sorbonne Université, UMR 7616 CNRS, Paris 75005, France

3. Research Computing Center, University of North Carolina, Chapel Hill, North Carolina 27599, United States

4. Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599, United States

5. Department of Chemistry and Biochemistry, University of Texas at Dallas, Richardson, Texas 75080, United States

Funder

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00762

Reference55 articles.

1. Cooperativity in molecular recognition of feet-to-feet-connected biscavitands

2. Peptide Self-Assembled Nanostructures: From Models to Therapeutic Peptides

3. Self‐Assembling Behaviour of Perylene, Perylene Diimide, and Thionated Perylene Diimide Deciphered through Non‐Covalent Interactions

4. Simultaneous interaction of graphene nanoflakes with cations and anions: A cooperativity study

5. Principle of Chirality Hierarchy in Three-Blade Propeller Systems

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1. Evaluating Polarizable Biomembrane Simulations against Experiments;Journal of Chemical Theory and Computation;2024-05-08

2. Relative cooperativity in neutral and charged molecular clusters using QM/MM calculations;The Journal of Chemical Physics;2024-04-01

3. Density-based quantification of steric effects: validation by Taft steric parameters from acid-catalyzed hydrolysis of esters;Physical Chemistry Chemical Physics;2024

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