Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Art D. Bochevarov"'
Publikováno v:
ACS Omega, Vol 3, Iss 2, Pp 1653-1662 (2018)
Externí odkaz:
https://doaj.org/article/4a60f9dc621d422c86990e8e83df187b
Autor:
Leif D. Jacobson, Art D. Bochevarov, Mark A. Watson, Claire E. Dickerson, Haoyu S. Yu, Daniel S. Levine
Publikováno v:
Journal of Computer-Aided Molecular Design. 35:417-431
In contrast to the computational generation of conventional tautomers, the analogous operation that would produce ring-chain tautomers is rarely available in cheminformatics codes. This is partly due to the perceived unimportance of ring-chain tautom
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::474592da0a3f2494a4fa4525cb4521db
https://doi.org/10.1007/s10822-020-00334-w
https://doi.org/10.1007/s10822-020-00334-w
Autor:
Guangqi Li, Art D. Bochevarov, James Shee, Dilek Coskun, Benjamin Rudshteyn, John L. Weber, Richard A. Friesner
Publikováno v:
Journal of Chemical Theory and Computation. 16:2109-2123
Density functional theory (DFT) is known to often fail when calculating thermodynamic values, such as ionization potentials (IPs), due to nondynamical error (i.e., the self-interaction term). Localized orbital corrections (LOCs), derived from assigni
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d4fe8daef78217c2bb149b7faae7fe66
https://doi.org/10.1021/acs.jctc.9b00875
https://doi.org/10.1021/acs.jctc.9b00875
Publikováno v:
Journal of Chemical Information and Modeling. 59:2672-2689
Solutions of organic molecules containing one or more heterocycles with conjugated bonds may exist as a mixture of tautomers, but typically only a few of them are significantly populated even though the potential number grows combinatorially with the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c0069c6294a3c8894406c2aa64d2eb3a
https://doi.org/10.1021/acs.jcim.8b00955
https://doi.org/10.1021/acs.jcim.8b00955
Publikováno v:
ACS Omega, Vol 3, Iss 2, Pp 1653-1662 (2018)
ACS Omega
ACS Omega
An empirical conversion method (ECM) that transforms pKa values of arbitrary organic compounds from one solvent to the other is introduced. We demonstrate the method’s usefulness and performance on pKa conversions involving water and organic solven
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4998ecc38197a822d5efd77878440542
https://doi.org/10.1021/acsomega.7b01895
https://doi.org/10.1021/acsomega.7b01895
Publikováno v:
Journal of Chemical Information and Modeling. 58:271-286
As a continuation of our work on developing a density functional theory-based pKa predictor, we present conceptual improvements to our previously published shell model, which is a hierarchical organization of pKa training sets and which, in principle
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a17a1dcd0f20906af2dd4c754a7d4f97
https://doi.org/10.1021/acs.jcim.7b00537
https://doi.org/10.1021/acs.jcim.7b00537
Autor:
Leif D. Jacobson, Mark A. Watson, S. Vaitheeswaran, Thomas Steinbrecher, David Rinaldo, Richard A. Friesner, Art D. Bochevarov, Dean M. Philipp, Stephan Ehrlich, Mathew D. Halls, Thomas F. Hughes
Publikováno v:
Journal of Chemical Theory and Computation. 13:5780-5797
Transition state search is at the center of multiple types of computational chemical predictions related to mechanistic investigations, reactivity and regioselectivity predictions, and catalyst design. The process of finding transition states in prac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::af50347ca87a90d635985186ccda37f1
https://doi.org/10.1021/acs.jctc.7b00764
https://doi.org/10.1021/acs.jctc.7b00764
Publikováno v:
Journal of Chemical Theory and Computation. 12:6001-6019
We consider the conformational flexibility of molecules and its implications for micro- and macro-pKa. The corresponding formulas are derived and discussed against the background of a comprehensive scientific and algorithmic description of the latest
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1b2498964c2918696b44e6570baaba24
https://doi.org/10.1021/acs.jctc.6b00805
https://doi.org/10.1021/acs.jctc.6b00805
Publikováno v:
Journal of chemical theory and computation. 12(12)
We consider the conformational flexibility of molecules and its implications for micro- and macro-pK
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::b24bf95bc7666724ccb0f5823b014f0c
https://pubmed.ncbi.nlm.nih.gov/27951674
https://pubmed.ncbi.nlm.nih.gov/27951674
Autor:
Edward Harder, Jeremy R. Greenwood, Richard A. Friesner, Mathew D. Halls, David Rinaldo, Dale A. Braden, Jing Zhang, Art D. Bochevarov, Dean M. Philipp, Thomas F. Hughes
Publikováno v:
International Journal of Quantum Chemistry. 113:2110-2142
Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure predictions for molecular systems of medium and large size. Jaguar focuses on computational methods with reasonable computational scaling with the size of t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fbe14a3b29747d457e0b6711f5979250
https://doi.org/10.1002/qua.24481
https://doi.org/10.1002/qua.24481