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CHARMM 45：可访问性、功能和速度的增强。

CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.

机构信息

Department of Biomedical Engineering, Texas A&M University, College Station, Texas 77843, United States.

Department of Materials Science and Engineering, Texas A&M University, College Station, Texas 77843, United States.

出版信息

J Phys Chem B. 2024 Oct 17;128(41):9976-10042. doi: 10.1021/acs.jpcb.4c04100. Epub 2024 Sep 20.

DOI:10.1021/acs.jpcb.4c04100
PMID:39303207
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11492285/
Abstract

Since its inception nearly a half century ago, CHARMM has been playing a central role in computational biochemistry and biophysics. Commensurate with the developments in experimental research and advances in computer hardware, the range of methods and applicability of CHARMM have also grown. This review summarizes major developments that occurred after 2009 when the last review of CHARMM was published. They include the following: new faster simulation engines, accessible user interfaces for convenient workflows, and a vast array of simulation and analysis methods that encompass quantum mechanical, atomistic, and coarse-grained levels, as well as extensive coverage of force fields. In addition to providing the current snapshot of the CHARMM development, this review may serve as a starting point for exploring relevant theories and computational methods for tackling contemporary and emerging problems in biomolecular systems. CHARMM is freely available for academic and nonprofit research at https://academiccharmm.org/program.

摘要

自近半个世纪前成立以来，CHARMM 在计算生物化学和生物物理学中一直发挥着核心作用。与实验研究的发展和计算机硬件的进步相一致，CHARMM 的方法范围和适用性也在不断扩大。本篇综述总结了 2009 年最后一次 CHARMM 综述发表以来的主要发展情况。它们包括以下内容：新的更快的模拟引擎、方便工作流程的可访问用户界面，以及广泛涵盖量子力学、原子和粗粒水平的模拟和分析方法，以及对力场的广泛覆盖。除了提供 CHARMM 发展的当前快照外，本综述还可以作为探索解决生物分子系统中当前和新兴问题的相关理论和计算方法的起点。CHARMM 可在 https://academiccharmm.org/program 上免费用于学术和非营利性研究。

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