Zobrazeno 1 - 10
of 90
pro vyhledávání: '"Arnold T. Hagler"'
Publikováno v:
Journal of Computer-Aided Molecular Design. 33:133-203
In this perspective, we review the theory and methodology of the derivation of force fields (FFs), and their validity, for molecular simulations, from their inception in the second half of the twentieth century to the improved representations at the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::80a0da5d9500f5f4657f658726511255
https://doi.org/10.1007/s10822-018-0111-4
https://doi.org/10.1007/s10822-018-0111-4
Autor:
Arnold T. Hagler
Publikováno v:
Journal of Computer-Aided Molecular Design. 33:205-264
In the previous paper, we reviewed the origins of energy based calculations, and the early science of FF development. The initial efforts spanning the period from roughly the early 1970s to the mid to late 1990s saw the development of methodologies a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::48ef7d6f1e67bb509ac75940bc079773
https://doi.org/10.1007/s10822-018-0134-x
https://doi.org/10.1007/s10822-018-0134-x
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
Nuclear receptors (NRs) form homo- and/or heterodimers as central scaffolds of multiprotein complexes, which activate or repress gene transcription to regulate development, homeostasis, and metabolism. Recent studies on NR quaternary structure reveal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ecaf660ff51442bc56fec3834cafa707
http://hdl.handle.net/10261/202193
http://hdl.handle.net/10261/202193
Publikováno v:
Current Drug Targets. 17:1580-1585
For many years the assumption that "Chemical compounds with similar structures may have similar activities" has been a foundation for lead identification. The similarity can be computed based upon topological, steric, electronic, and/or physical prop
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c092387a85a3f641571efbdcf849bc6f
https://doi.org/10.2174/1389450116666151102095555
https://doi.org/10.2174/1389450116666151102095555
Publikováno v:
Chemical Biology & Drug Design. 80:182-193
Accounting for protein flexibility is an essential yet challenging component of structure-based virtual screening. Whereas an ideal approach would account for full protein and ligand flexibility during the virtual screening process, this is currently
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::703552b836ce0f57dd24b16bc1ae060e
https://doi.org/10.1111/j.1747-0285.2012.01396.x
https://doi.org/10.1111/j.1747-0285.2012.01396.x
Autor:
Noeris K. Salam, Jun Xu, Jiming Ye, Hu Ge, Hongzhuan Chen, Arnold T. Hagler, Qiong Gu, Dane Huang
Publikováno v:
Journal of Chemical Information and Modeling. 52:1356-1366
Human chemokine receptor CXCR3 (hCXCR3) antagonists have potential therapeutic applications as antivirus, antitumor, and anti-inflammatory agents. A novel virtual screening protocol, which combines pharmacophore-based and structure-based approaches,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8d5ac912eb69d3686f89c10ed20297ad
https://doi.org/10.1021/ci300067q
https://doi.org/10.1021/ci300067q
Publikováno v:
Proteins: Structure, Function, and Bioinformatics. 54:179-194
Proteins in the intracellular lipid-binding protein (iLBP) family show remarkably high structural conservation despite their low-sequence identity. A multiple-sequence alignment using 52 sequences of iLBP family members revealed 15 fully conserved po
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eb99633e5f7c65bfe280753043401902
https://doi.org/10.1002/prot.10520
https://doi.org/10.1002/prot.10520
Autor:
David J. Osguthorpe, Arnold T. Hagler, Nerea Gallastegui, Eva Estébanez-Perpiñá, Jonathan A.G. Mackinnon
Publikováno v:
Molecular and cellular endocrinology. 393(1-2)
The traditional structural view of allostery defines this key regulatory mechanism as the ability of one conformational event (allosteric site) to initiate another in a separate location (active site). In recent years computational simulations conduc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5069b75a33c93f3821880e234388f0f6
https://pubmed.ncbi.nlm.nih.gov/24911885
https://pubmed.ncbi.nlm.nih.gov/24911885
Autor:
Jörg-Rüdiger Hill, Haiying Li, Carl S. Ewig, Uri Dinur, Rajiv Berry, Xiangshan Ni, Arnold T. Hagler, Zhengwei Peng, Lisa Yan, Chris Liang, Thomas S. Thacher, Ming-Jing Hwang, Jon R. Maple, Thomas P. Stockfisch
Publikováno v:
Journal of Computational Chemistry. 22:1782-1800
A class II valence force field covering a broad range of organic molecules has been derived employing ab initio quantum mechanical "observables." The procedure includes selecting representative molecules and molecular structures, and systematically s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9c694bbac739f900f9b6770a36000dc9
https://doi.org/10.1002/jcc.1131
https://doi.org/10.1002/jcc.1131
Publikováno v:
Biopolymers. 45:435-468
The methodology for deriving class II force fields has been applied to acetal, hemiacetal, and carbohydrate compounds. A set of eighteen model compounds containing one or more anomeric centers was selected for generating the quantum mechanical energy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::16e428108b6f606d72ff1327c2193108
https://doi.org/10.1002/(sici)1097-0282(199805)45:6<435::aid-bip3>3.0.co
https://doi.org/10.1002/(sici)1097-0282(199805)45:6<435::aid-bip3>3.0.co