Zobrazeno 1 - 10
of 10 570
pro vyhledávání: '"Force field (chemistry)"'
Autor:
Bertil Schmidt, Wei Xue, Weiguo Liu, Wusheng Zhang, Haohuan Fu, Xiaohui Duan, Lin Gan, Ping Gao, Guangwen Yang
Publikováno v:
IEEE Transactions on Parallel and Distributed Systems. 33:359-373
Molecular dynamics (MD) simulations are playing an increasingly important role in many areas ranging from chemical materials to biological molecules. With the continuing development of MD models, the potentials are getting larger and more complex. In
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7f9d184591d03503b992a6907fa9e9c7
https://doi.org/10.1109/tpds.2021.3091408
https://doi.org/10.1109/tpds.2021.3091408
Publikováno v:
Journal of Chemical Theory and Computation, 18(1):acs.jctc.1c00257, 431-440. AMER CHEMICAL SOC
Journal of Chemical Theory and Computation
Journal of chemical theory and computation, 18(1)
Journal of Chemical Theory and Computation
Journal of chemical theory and computation, 18(1)
In recent years, computational methods have become an essential element of studies focusing on the self-assembly process. Although they provide unique insights, they face challenges, from which two are the most often mentioned in the literature: the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::909d9dadbdb954fca332816087a46353
https://doi.org/10.1021/acs.jctc.1c00257
https://doi.org/10.1021/acs.jctc.1c00257
Autor:
Ikuo Kurisaki, Shigenori Tanaka
Publikováno v:
Physical Chemistry Chemical Physics. 23(46):26151-26164
ATPase and GTPase have been widely found as chemical energy-mechanical work transducers, whereas the physicochemical mechanisms are not satisfactorily understood. We addressed the problem by examining John Ross' conjecture that repulsive Coulomb inte
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::571d12dfbc22d133688afb2515960343
https://hdl.handle.net/20.500.14094/90008875
https://hdl.handle.net/20.500.14094/90008875
Publikováno v:
Assembly Automation. 42:169-180
Purpose Human-like musculoskeletal robots can fulfill flexible movement and manipulation with the help of multi joints and actuators. However, in general, sophisticated structures, accurate sensors and well-designed control are all necessary for a mu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e03e39f3f428e63a5dc7645b7a06bc00
https://doi.org/10.1108/aa-07-2021-0093
https://doi.org/10.1108/aa-07-2021-0093
Publikováno v:
Journal of Chemical Theory and Computation. 17:7827-7849
In this study, the adaption of the recently published molecular GFN-FF for periodic boundary conditions (pGFN-FF) is described through the use of neighbor lists combined with appropriate charge sums to handle any dimensionality from 1D polymers to 2D
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c05ee140dc0d5ce1ccee6c15952f466c
https://doi.org/10.1021/acs.jctc.1c00832
https://doi.org/10.1021/acs.jctc.1c00832
Publikováno v:
J Chem Theory Comput
A major shortcoming of semiempirical (SE) molecular orbital methods is their severe underestimation of molecular polarizability compared with experimental and ab initio (AI) benchmark data. In a combined quantum mechanical and molecular mechanical (Q
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::da95649a3409d3420b192e352e2841ca
https://doi.org/10.1021/acs.jctc.1c00567
https://doi.org/10.1021/acs.jctc.1c00567
Autor:
Krishan Kanhaiya, Prathamesh Deshpande, Gregory M. Odegard, Hendrik Heinz, Sagar Patil, Jordan J. Winetrout, Sagar Shah, Marianna Maiaru
Publikováno v:
Macromolecules. 54:9815-9824
Predictive computational modeling of polymer materials is necessary for the efficient design of composite materials and the corresponding processing methods. Molecular dynamics (MD) modeling is especially important for establishing accurate processin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6c61f6970c7746606fbba0c3f6357708
https://doi.org/10.1021/acs.macromol.1c01813
https://doi.org/10.1021/acs.macromol.1c01813
Autor:
Korbinian Liebl, Martin Zacharias
Publikováno v:
Journal of Chemical Theory and Computation. 17:7096-7105
An accurate molecular mechanics force field forms the basis of Molecular Dynamics simulations to obtain a realistic view of the structure and dynamics of biomolecules such as DNA. Although frequently updated to improve agreement with available experi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5c68614cf2b6302a09bfd4150915d16f
https://doi.org/10.1021/acs.jctc.1c00682
https://doi.org/10.1021/acs.jctc.1c00682
Publikováno v:
Journal of Chemical Theory and Computation. 17:6705-6712
We have developed a machine learning (ML)-assisted Hybrid ReaxFF simulation method ("Hybrid/Reax"), which alternates reactive and non-reactive molecular dynamics simulations with the assistance of ML models to simulate phenomena that require longer t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::31982ae1be47034c197059234f6dc6b2
https://doi.org/10.1021/acs.jctc.1c00523
https://doi.org/10.1021/acs.jctc.1c00523
Publikováno v:
The Journal of Physical Chemistry A. 125:9191-9200
Nonadiabatic (NA) molecular dynamics (MD) goes beyond the adiabatic Born-Oppenheimer approximation to account for transitions between electronic states. Such processes are common in molecules and materials used in solar energy, optoelectronics, sensi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7475a6fecb6526f0734e73748936f726
https://doi.org/10.1021/acs.jpca.1c05105
https://doi.org/10.1021/acs.jpca.1c05105