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

dc.contributor.authorHwang, Wonmuk
dc.contributor.authorAustin, Steven L.
dc.contributor.authorBlondel, Arnaud
dc.contributor.authorBoittier, Eric D.
dc.contributor.authorBoresch, Stefan
dc.contributor.authorBuck, Matthias
dc.contributor.authorBuckner, Joshua
dc.contributor.authorCaflisch, Amedeo
dc.contributor.authorChang, Hao-Ting
dc.contributor.authorCheng, Xi
dc.contributor.authorChoi, Yeol Kyo
dc.contributor.authorChu, Jhih-Wei
dc.contributor.authorCrowley, Michael F.
dc.contributor.authorCui, Qiang
dc.contributor.authorDamjanovic, Ana
dc.contributor.authorDeng, Yuqing
dc.contributor.authorDevereux, Mike
dc.contributor.authorDing, Xinqiang
dc.contributor.authorFeig, Michael F.
dc.contributor.authorGao, Jiali
dc.contributor.authorGlowacki, David R.
dc.contributor.authorGonzales, James E., II
dc.contributor.authorHamaneh, Mehdi Bagerhi
dc.contributor.authorHarder, Edward D.
dc.contributor.authorHayes, Ryan L.
dc.contributor.authorHuang, Jing
dc.contributor.authorHuang, Yandong
dc.contributor.authorHudson, Phillip S.
dc.contributor.authorIm, Wonpil
dc.contributor.authorIslam, Shahidul M.
dc.contributor.authorJiang, Wei
dc.contributor.authorJones, Michael R.
dc.contributor.authorKäser, Silvan
dc.contributor.authorKearns, Fiona L.
dc.contributor.authorKern, Nathan R.
dc.contributor.authorKlauda, Jeffery B.
dc.contributor.authorLazaridis, Themis
dc.contributor.authorLee, Jinhyuk
dc.contributor.authorLemkul, Justin A.
dc.contributor.authorLiu, Xiaorong
dc.contributor.authorLuo, Yun
dc.contributor.authorMacKerell, Alexander D., Jr.
dc.contributor.authorMajor, Dan T.
dc.contributor.authorMeuwly, Markus
dc.contributor.authorNam, Kwangho
dc.contributor.authorNilsson, Lennart
dc.contributor.authorOvchinnikov, Victor
dc.contributor.authorPaci, Emanuele
dc.contributor.authorPark, Soohyung
dc.contributor.authorPastor, Richard W.
dc.contributor.authorPittman, Amanda R.
dc.contributor.authorPost, Carol Beth
dc.contributor.authorPrasad, Samarjeet
dc.contributor.authorPu, Jingzhi
dc.contributor.authorQi, Yifei
dc.contributor.authorRathinavelan, Thenmalarchelvi
dc.contributor.authorRoe, Daniel R.
dc.contributor.authorRoux, Benoit
dc.contributor.authorRowley, Christopher N.
dc.contributor.authorShen, Jana
dc.contributor.authorSimmonett, Andrew C.
dc.contributor.authorSodt, Alexander J.
dc.contributor.authorTöpfer, Kai
dc.contributor.authorUpadhyay, Meenu
dc.contributor.authorvan der Vaart, Arjan
dc.contributor.authorVazquez-Salazar, Luis Itza
dc.contributor.authorVenable, Richard M.
dc.contributor.authorWarrensford, Luke C.
dc.contributor.authorWoodcock, H. Lee
dc.contributor.authorWu, Yujin
dc.contributor.authorBrooks, Charles L., III
dc.contributor.authorBrooks, Bernard R.
dc.contributor.authorKarplus, Martin
dc.contributor.departmentChemistry and Chemical Biology, School of Science
dc.date.accessioned2024-11-11T08:55:41Z
dc.date.available2024-11-11T08:55:41Z
dc.date.issued2024
dc.description.abstractSince 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.
dc.eprint.versionFinal published version
dc.identifier.citationHwang W, Austin SL, Blondel A, et al. CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed. J Phys Chem B. 2024;128(41):9976-10042. doi:10.1021/acs.jpcb.4c04100
dc.identifier.urihttps://hdl.handle.net/1805/44452
dc.language.isoen_US
dc.publisherAmerican Chemical Society
dc.relation.isversionof10.1021/acs.jpcb.4c04100
dc.relation.journalThe Journal of Physical Chemistry: B
dc.rightsAttribution 4.0 Internationalen
dc.rights.urihttps://creativecommons.org/licenses/by/4.0
dc.sourcePMC
dc.subjectMolecular dynamics simulation
dc.subjectQuantum theory
dc.subjectSoftware
dc.titleCHARMM at 45: Enhancements in Accessibility, Functionality, and Speed
dc.typeArticle
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