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AmberTools。

AmberTools.

机构信息

Department of Chemistry and Chemical Biology, Rutgers University, Piscataway 08854, New Jersey, United States.

Department of Computer Science and Engineering, Michigan State University, East Lansing 48824-1322, Michigan, United States.

出版信息

J Chem Inf Model. 2023 Oct 23;63(20):6183-6191. doi: 10.1021/acs.jcim.3c01153. Epub 2023 Oct 8.

DOI:10.1021/acs.jcim.3c01153
PMID:37805934
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10598796/
Abstract

AmberTools is a free and open-source collection of programs used to set up, run, and analyze molecular simulations. The newer features contained within AmberTools23 are briefly described in this Application note.

摘要

AmberTools 是一个免费的开源程序集，用于设置、运行和分析分子模拟。本应用说明简要描述了 AmberTools23 中包含的新功能。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9f41/10598796/d8fa70521e32/ci3c01153_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9f41/10598796/ed7a92bae7b3/ci3c01153_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9f41/10598796/d8fa70521e32/ci3c01153_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9f41/10598796/ed7a92bae7b3/ci3c01153_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9f41/10598796/d8fa70521e32/ci3c01153_0002.jpg

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本文引用的文献

[1]
Streamlining and Optimizing Strategies of Electrostatic Parameterization.

J Chem Theory Comput. 2023-9-26

[2]
Optimal Scheme to Achieve Energy Conservation in Induced Dipole Models.

J Chem Theory Comput. 2023-8-8

[3]
The SIRAH force field: A suite for simulations of complex biological systems at the coarse-grained and multiscale levels.

J Struct Biol. 2023-9

[4]
tinyIFD: A High-Throughput Binding Pose Refinement Workflow Through Induced-Fit Ligand Docking.

J Chem Inf Model. 2023-6-12

[5]
Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units.

J Chem Inf Model. 2023-2-13

[6]
Transferability of the Electrostatic Parameters of the Polarizable Gaussian Multipole Model.

J Chem Theory Comput. 2023-2-14

[7]
ACES: Optimized Alchemically Enhanced Sampling.

J Chem Theory Comput. 2023-1-11

[8]
AMBER Free Energy Tools: A New Framework for the Design of Optimized Alchemical Transformation Pathways.

J Chem Theory Comput. 2023-1-9

[9]
AMBER Drug Discovery Boost Tools: Automated Workflow for Production Free-Energy Simulation Setup and Analysis (ProFESSA).

J Chem Inf Model. 2022-12-12

[10]
Multireference Generalization of the Weighted Thermodynamic Perturbation Method.

J Phys Chem A. 2022-11-17

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