Zobrazeno 1 - 10
of 33
pro vyhledávání: '"Bannan, Caitlin C."'
Autor:
Qiu, Yudong, Smith, Daniel GA, Boothroyd, Simon, Jang, Hyesu, Hahn, David F, Wagner, Jeffrey, Bannan, Caitlin C, Gokey, Trevor, Lim, Victoria T, Stern, Chaya D, Rizzi, Andrea, Tjanaka, Bryon, Tresadern, Gary, Lucas, Xavier, Shirts, Michael R, Gilson, Michael K, Chodera, John D, Bayly, Christopher I, Mobley, David L, Wang, Lee-Ping
Publikováno v:
Journal of chemical theory and computation, vol 17, iss 10
We present a methodology for defining and optimizing a general force field for classical molecular simulations, and we describe its use to derive the Open Force Field 1.0.0 small-molecule force field, codenamed Parsley. Rather than using traditional
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______325::b853828977c8c1113acb0f5fb965c464
https://escholarship.org/uc/item/46t0b6zt
https://escholarship.org/uc/item/46t0b6zt
Autor:
Bannan, Caitlin C.1,2, Mobley, David L.3 dmobley@mobleylab.org, Skillman, A. Geoffrey4 skillman@eyesopen.com
Publikováno v:
Journal of Computer-Aided Molecular Design. Oct2018, Vol. 32 Issue 10, p1165-1177. 13p.
Akademický článek
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Autor:
Ehrman, Jordan N., Bannan, Caitlin C., Lim, Victoria T., Thi, Nam, Kyu, Daisy Y., Mobley, David L.
Computer-aided drug design utilizes force fields to simulate chemical structures. Force fields are sets of functions and parameters which return the potential energy of a chemical system. Force fields are widely used, but their inadequacies are often
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3b33e842d77d4f0a88a7544780edc539
David Mobley, Lee-Ping Wang, and Victoria Lim discuss plans for (and progress towards) fitting of non-torsion valence terms within SMIRNOFF force fields at the Open Force Field Consortium Workshop in San Diego, Jan 8 2019.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1743331d6e39a6937dcc649bfa1ce661
Autor:
Bannan, Caitlin C., Mobley, David L.
David Mobley and Caitlin Bannan describe the SMIRNOFF format for atomistic force fields followed by plans for automated chemical perception at the Open Force Field Consortium Workshop in San Diego, Jan 7 2019.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d3c2b80b73035c9f986a902f37a5bc2e
Publikováno v:
Journal of computer-aided molecular design, vol 32, iss 10
A variety of fields would benefit from accurate [Formula: see text] predictions, especially drug design due to the effect a change in ionization state can have on a molecule's physiochemical properties. Participants in the recent SAMPL6 blind challen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______325::c29a3fd5625c36647c66a73deb06756c
https://escholarship.org/uc/item/97p9f476
https://escholarship.org/uc/item/97p9f476