Cargando…

End-to-end differentiable construction of molecular mechanics force fields

Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications in biomolecular modeling and drug discovery, from rapid virtual screening to detailed free energy calculations....

Descripción completa

Detalles Bibliográficos
Autores principales:	Wang, Yuanqing, Fass, Josh, Kaminow, Benjamin, Herr, John E., Rufa, Dominic, Zhang, Ivy, Pulido, Iván, Henry, Mike, Bruce Macdonald, Hannah E., Takaba, Kenichiro, Chodera, John D.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2022
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9600499/ https://www.ncbi.nlm.nih.gov/pubmed/36349096 http://dx.doi.org/10.1039/d2sc02739a

Ejemplares similares

Identifying and overcoming the sampling challenges in relative binding free energy calculations of a model protein:protein complex
por: Zhang, Ivy, et al.
Publicado: (2023)

Fitting quantum machine learning potentials to experimental free energy data: predicting tautomer ratios in solution
por: Wieder, Marcus, et al.
Publicado: (2021)

Quantifying Configuration-Sampling Error in Langevin Simulations of Complex Molecular Systems
por: Fass, Josh, et al.
Publicado: (2018)

Force Characteristics of the Rat Sternomastoid Muscle Reinnervated with End-to-End Nerve Repair
por: Sobotka, Stanislaw, et al.
Publicado: (2011)

A construction method of reverberation suppression filter using an end-to-end network
por: Wang, Zhen, et al.
Publicado: (2023)

Single page web applications: JavaScript end-to-end
por: Mikowski, Michael S, et al.
Publicado: (2014)

End-to-end differentiable blind tip reconstruction for noisy atomic force microscopy images
por: Matsunaga, Yasuhiro, et al.
Publicado: (2023)

Combined Fishing and Climate Forcing in the Southern Benguela Upwelling Ecosystem: An End-to-End Modelling Approach Reveals Dampened Effects
por: Travers-Trolet, Morgane, et al.
Publicado: (2014)

Robert Fludd and the end of the Renaissance
por: Henry, John
Publicado: (1990)

End-to-End Estimation of Hand- and Wrist Forces From Raw Intramuscular EMG Signals Using LSTM Networks
por: Olsson, Alexander E., et al.
Publicado: (2021)

Descriptive metadata for television: an end-to-end introduction
por: Cox, Mike, et al.
Publicado: (2006)

End of the Period of Construction and Bringing into Operation of the SPS
Publicado: (1978)

SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials
por: Eastman, Peter, et al.
Publicado: (2023)

MicroPIPE: validating an end-to-end workflow for high-quality complete bacterial genome construction
por: Murigneux, Valentine, et al.
Publicado: (2021)

PlasmidMaker is a versatile, automated, and high throughput end-to-end platform for plasmid construction
por: Enghiad, Behnam, et al.
Publicado: (2022)

Evolutionary tuning of barbed end competition allows simultaneous construction of architecturally distinct actin structures
por: Wirshing, Alison C.E., et al.
Publicado: (2023)

Front-end developer
por: Myers, Dominic
Publicado: (2020)

Force on spindle microtubule minus ends moves chromosomes
por: Elting, Mary Williard, et al.
Publicado: (2014)

A Constant-Force End-Effector With Online Force Adjustment for Robotic Ultrasonography
Publicado: (2021)

Construction, assembly and tests of the ATLAS electromagnetic end-cap calorimeters
por: Aleksa, M, et al.
Publicado: (2008)

OSI explained: end-to-end computer communication standards
por: Henshall, John, et al.
Publicado: (1988)

Reluctance to change and end psychotherapy
por: Berg, John E.
Publicado: (2018)

Construction of the ATLAS Hadronic End-cap Preprototype Module
Publicado: (1996)

Construction and test of the ATLAS EM end-cap calorimeter
por: De Trocóniz, J F
Publicado: (2000)

Odds and Ends
por: Blake, John
Publicado: (1869)

Construction, assembly and testing of the ATLAS hadronic end-cap calorimeter
por: Gingrich, D M, et al.
Publicado: (2007)

End-to end simulations of LINAC4
por: Lanzone, S, et al.
Publicado: (2006)

Design and force analysis of end-effector for plug seedling transplanter
por: Jiang, Zhuohua, et al.
Publicado: (2017)

The fidelity of the ligation step determines how ends are resolved during Nonhomologous end joining
por: Waters, Crystal A., et al.
Publicado: (2014)

Visual studio code: end-to-end editing and debugging tools for web developers
por: Johnson, Bruce
Publicado: (2019)

End‐diastolic force pre‐activates cardiomyocytes and determines contractile force: role of titin and calcium
por: Najafi, Aref, et al.
Publicado: (2019)

End-to-end stapled technique for Kono-S anastomosis
por: Adams, E. D., et al.
Publicado: (2023)

Construction of the CMS Tracker End-Caps and an Impact Study on Defects
por: Linn, Alexander
Publicado: (2008)

Construction of the ALICE Time Projection Chamber (TPC) End-Plate
Publicado: (2003)

Construction of the ALICE Time Projection Chamber (TPC) End-Plate
Publicado: (2003)

Lessons Learned During CMS Tracker End Cap Construction
por: Klein, K
Publicado: (2008)

Lessons learned during CMS tracker end cap construction
por: Klein, Katja
Publicado: (2007)

Thinking in the Deep End
por: Beesley, John
Publicado: (1967)

Updated end-to-end simulations of Linac4
por: Garcia Tudela, M, et al.
Publicado: (2010)

End-to-End Game Development
por: Iuppa, Nick
Publicado: (2012)

Cannot write session to /tmp/vufind_sessions/sess_brtt1jop5ak8rmo75pa9m89qme