Inclusion of Water Multipoles into the Implicit Solvation Framework Leads to Accuracy Gains-Reference-Cited by-同舟云学术

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Inclusion of Water Multipoles into the Implicit Solvation Framework Leads to Accuracy Gains

Published:2024-06-11 Issue:24 Volume:128 Page:5855-5873
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Tolokh Igor S.¹,Folescu Dan E.¹²,Onufriev Alexey V.¹³⁴^ORCID

Affiliation:

1. Department of Computer Science, Virginia Tech, Blacksburg, Virginia 24061, United States

2. Department of Mathematics, Virginia Tech, Blacksburg, Virginia 24061, United States

3. Department of Physics, Virginia Tech, Blacksburg, Virginia 24061, United States

4. Center for Soft Matter and Biological Physics, Virginia Tech, Blacksburg, Virginia 24061, United States

Funder

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.4c00254

Reference201 articles.

1. Molecular Dynamics: Survey of Methods for Simulating the Activity of Proteins

2. Molecular dynamics and protein function

3. Molecular dynamics simulations of biomolecules

4. Spatial Analysis and Quantification of the Thermodynamic Driving Forces in Protein–Ligand Binding: Binding Site Variability

5. Large Scale Affinity Calculations of Cyclodextrin Host–Guest Complexes: Understanding the Role of Reorganization in the Molecular Recognition Process

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