Zobrazeno 1 - 10
of 512
pro vyhledávání: '"T. Horton"'
Deep-sea scavenging amphipod assemblages from the submarine canyons of the Western Iberian Peninsula
Publikováno v:
Biogeosciences, Vol 9, Iss 11, Pp 4861-4869 (2012)
Submarine canyons have often been identified as hotspots of secondary production with the potential to house distinct faunal assemblages and idiosyncratic ecosystems. Within these deep-sea habitats, assemblages of scavenging fauna play a vital role i
Externí odkaz:
https://doaj.org/article/7660c4dc1a9e4eb2ac780079f91010ae
Autor:
Peter Eastman, Pavan Kumar Behara, David L. Dotson, Raimondas Galvelis, John E. Herr, Josh T. Horton, Yuezhi Mao, John D. Chodera, Benjamin P. Pritchard, Yuanqing Wang, Gianni De Fabritiis, Thomas E. Markland
Publikováno v:
Scientific Data, Vol 10, Iss 1, Pp 1-11 (2023)
Abstract Machine learning potentials are an important tool for molecular simulation, but their development is held back by a shortage of high quality datasets to train them on. We describe the SPICE dataset, a new quantum chemistry dataset for traini
Externí odkaz:
https://doaj.org/article/777e27c4ba50416380442bf4a396eb72
Publikováno v:
PLoS ONE, Vol 18, Iss 4, p e0284136 (2023)
Our experiments with crop progenitors have demonstrated that these species exhibit dramatic plasticity in key traits that are affected by domestication, including seed and fruit morphology. These traits can be altered by cultivating crop progenitors
Externí odkaz:
https://doaj.org/article/cc520c93c6714405a0fab6ae8c6cbd99
Autor:
Joshua T. Horton, Simon Boothroyd, Jeffrey Wagner, Joshua A. Mitchell, Trevor Gokey, David L. Dotson, Pavan Kumar Behara, Venkata Krishnan Ramaswamy, Mark Mackey, John D. Chodera, Jamshed Anwar, David L. Mobley, Daniel J. Cole
Publikováno v:
Journal of Chemical Information and Modeling. 62:5622-5633
The development of accurate transferable force fields is key to realizing the full potential of atomistic modeling in the study of biological processes such as protein-ligand binding for drug discovery. State-of-the-art transferable force fields, suc
Autor:
Simon Boothroyd, Pavan Kumar Behara, Owen C. Madin, David F. Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey R. Wagner, Joshua T. Horton, David L. Dotson, Matthew W. Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel J. Cole, Michael K. Gilson, John D. Chodera, Christopher I. Bayly, Michael R. Shirts, David L. Mobley
Publikováno v:
Journal of chemical theory and computation, vol 19, iss 11
We introduce the Open Force Field (OpenFF) 2.0.0 small molecule force field for drug-like molecules, code-named Sage, which builds upon our previous iteration, Parsley. OpenFF force fields are based on direct chemical perception, which generalizes ea
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fb71789c7555db802bd690b7ec3bb1ad
https://escholarship.org/uc/item/35b7v1pz
https://escholarship.org/uc/item/35b7v1pz
Publikováno v:
Database (1758-0463) (Oxford University Press), 2023, Vol. 2023, P. baad013 (17p.)
There is an urgent need for high-quality biodiversity data in the context of rapid environmental change. Nowhere is this need more urgent than in the deep ocean, with the possibility of seabed mining moving from exploration to exploitation, but where
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1267a8f7700d7b5ee402e9af7687c5d4
Akademický článek
Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.
K zobrazení výsledku je třeba se přihlásit.
Publikováno v:
Physical Chemistry Chemical Physics. 24:17014-17027
The scale of the parameter optimisation problem in traditional molecular mechanics force field construction means that design of a new force field is a long process, and sub-optimal choices made in the early stages can persist for many generations. W
Autor:
Joshua T Horton
Publikováno v:
The Journal of American Culture. 44:278-290
Autor:
Lorenzo D’Amore, David F. Hahn, David L. Dotson, Joshua T. Horton, Jamshed Anwar, Ian Craig, Thomas Fox, Alberto Gobbi, Sirish Kaushik Lakkaraju, Xavier Lucas, Katharina Meier, David L. Mobley, Arjun Narayanan, Christina E. M. Schindler, William C. Swope, Pieter J. in ’t Veld, Jeffrey Wagner, Bai Xue, Gary Tresadern
Publikováno v:
J Chem Inf Model
Force fields form the basis for classical molecular simulations and their accuracy is crucial for the quality of, for instance, protein-ligand binding simulations in drug discovery. The huge diversity of small molecule chemistry makes it a challenge