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Autor:
Alex J. DeGrave, Darian T. Yang, Jeremy M. G. Leung, David S. Cerutti, W. Seth Horne, Karl T. Debiec, Anthony T. Bogetti, Chino C. Cabalteja, Hannah E. Piston, David A. Case, Lillian T. Chong
Publikováno v:
J Chem Phys
We present a new force field, AMBER ff15ipq-m, for simulations of protein mimetics in applications from therapeutics to biomaterials. This force field is an expansion of the AMBER ff15ipq force field that was developed for canonical proteins and enab
Publikováno v:
The Journal of chemical physics. 153(6)
A new approach to identify chemical species from molecular dynamics (MD) simulations of reacting materials under extreme temperatures and pressures is presented. The approach is based on bond-distance and vibrational criteria, derived from the examin
Autor:
Hyuntae Jung, Arun Yethiraj
Publikováno v:
The Journal of chemical physics. 153(6)
The phase behavior of complex fluids is a challenging problem for molecular simulations. Supervised machine learning (ML) methods have shown potential for identifying the phase boundaries of lattice models. In this work, we extend these ML methods to
Publikováno v:
J Chem Phys
The molecular dipole moment is strongly coupled to molecular geometry among different phases, conformational states, intermolecular interaction energy, and vibrational spectroscopy. Our previous inclusion of geometry dependent charge flux into the at
Publikováno v:
Schmitz, G, Klinting, E L & Christiansen, O 2020, ' A Gaussian process regression adaptive density guided approach for potential energy surface construction ', Journal of Chemical Physics, vol. 153, no. 6, 064105 . https://doi.org/10.1063/5.0015344
We present a new iterative scheme for potential energy surface (PES) construction, which relies on both physical information and information obtained through statistical analysis. The adaptive density guided approach (ADGA) is combined with a machine
Publikováno v:
The Journal of chemical physics. 153(6)
Understanding the conformation of a polyelectrolyte (PE) is not only a fundamental challenge in polymer science but also critical for understanding the folding and aggregation of proteins. Here, we develop a theory by systematically including the ele
Autor:
Ellad B. Tadmor, Ryan S. Elliott, James P. Sethna, Daniel S. Karls, Alexander A. Alemi, Matthew Bierbaum
Publikováno v:
The Journal of chemical physics. 153(6)
The Open Knowledgebase of Interatomic Models (OpenKIM) project is a framework intended to facilitate access to standardized implementations of interatomic models for molecular simulations along with computational protocols to evaluate them. These pro
Autor:
Claudia Turro, Eric J. Piechota
Publikováno v:
The Journal of chemical physics. 153(6)
Visible light excitation of the neutral complex [RuII(phen)2(bps)]0 (phen = 1,10-phenanthroline, bps = 4,7-biphenylsulfonate-1,10-phenanthroline) results in the formation of a triplet metal-to-ligand charge transfer excited state with a lifetime, τo
Publikováno v:
The Journal of chemical physics. 153(6)
An extended combination rule is proposed to relate the dipole–dipole dispersion coefficient for the interaction of the like target species to the same coefficients for the interactions between the target and a set of partner species. The rule can b
Publikováno v:
The Journal of chemical physics. 156(4)
The factorized form of the unitary coupled cluster ansatz is a popular state preparation ansatz for electronic structure calculations of molecules on quantum computers. It often is viewed as an approximation (based on the Trotter product formula) for