Polarizable Empirical Force Field for Halogen-Containing Compounds Based on the Classical Drude Oscillator-Reference-Cited by-同舟云学术

Polarizable Empirical Force Field for Halogen-Containing Compounds Based on the Classical Drude Oscillator

Published:2018-01-31 Issue:2 Volume:14 Page:1083-1098
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Lin Fang-Yu¹,MacKerell Alexander D.¹^ORCID

Affiliation:

1. Computer-Aided Drug Design Center, Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, United States

Funder

Samuel Waxman Cancer Research Foundation

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.7b01086

Reference130 articles.

1. A New Equation for the Thermal Conductivity of Liquid Refrigerants Over Wide Temperature and Pressure Ranges

2. Halogen Atoms in the Modern Medicinal Chemistry: Hints for the Drug Design

3. Halogen Bond: Its Role beyond Drug–Target Binding Affinity for Drug Discovery and Development

4. Effect of Halogen Substitutions on dUMP to Stability of Thymidylate Synthase/dUMP/mTHF Ternary Complex Using Molecular Dynamics Simulation

5. Activity Prediction and Structural Insights of Extracellular Signal-Regulated Kinase 2 Inhibitors with Molecular Dynamics Simulations

Cited by 40 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Ionic Liquids for the Separation of Fluorocarbon Refrigerant Mixtures;Chemical Reviews;2024-04-29

2. An Atomic and Molecular Insight into How PFOA Reduces α-Helicity, Compromises Substrate Binding, and Creates Binding Pockets in a Model Globular Protein;Journal of the American Chemical Society;2024-04-24

3. Balancing Group I Monatomic Ion–Polar Compound Interactions for Condensed Phase Simulation in the Polarizable Drude Force Field;Journal of Chemical Theory and Computation;2024-04-08

4. Advancements and novel approaches in modified AutoDock Vina algorithms for enhanced molecular docking;Results in Chemistry;2024-01

5. Extension of the CHARMM Classical Drude Polarizable Force Field to N- and O-Linked Glycopeptides and Glycoproteins;The Journal of Physical Chemistry B;2022-08-25