dynamics simulation with the charge response kernel (Molecular Dynamics Inc)
90
Structured Review
Molecular Dynamics Inc
dynamics simulation with the charge response kernel
Dynamics Simulation With The Charge Response Kernel, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/simulation+kernel/dynamics+simulation+with+the+charge+response+kernel/pm40108759-290-11-6
Average 90 stars, based on 1 article reviews
Dynamics Simulation With The Charge Response Kernel, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/simulation+kernel/dynamics+simulation+with+the+charge+response+kernel/pm40108759-290-11-6
Average 90 stars, based on 1 article reviews
dynamics simulation with the charge response kernel - by Bioz Stars,
2026-09
90/100 stars
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other:Article Title: Hyper-Raman Spectroscopic Investigation of Amide Bands of N -Methylacetamide in Liquid/Solution Phase. Article Snippet: We have demonstrated hyper-Raman (HR) spectroscopy of N-methylacetamide (NMA) for the first time.. Fundamental knowledge of amide bands in HR spectra has been obtained.. HR spectra of NMA exhibit various amide bands with different intensity patterns from Raman and IR spectra. Article Title: Automated Refinement of Property-Specific Polarizable Gaussian Multipole Water Models Using Bayesian Black-Box Optimization. Article Snippet: Get e-Alerts MOLECULAR MECHANICS | March 19, 2025 Automated Re nement of Property-Speci c Polarizable Gaussian Multipole Water Models Using Bayesian Black-Box Optimization , , , , , and Journal of Chemical Theory and Computation Cite this: J. Chem.. Theory Comput.. 2025, 21, 7, 3563–3575 https://doi.org/10.1021/acs.jctc.5c00039 Copyright © 2025 American Chemical Society Request reuse permissions Cite Share Jump to Yongxian Wu Qiang Zhu Zhen Huang Piotr Cieplak Yong Duan* Ray Luo* Open PDF Supporting Information (1) Article Views 234 Altmetric 1 Citations Learn about these metrics Published March 19, 2025 5/29/25, 1:07 PM Automated Refinement of Property-Specific Polarizable Gaussian Multipole Water Models Using Bayesian Black-Box Optimization | Journ... https://pubs.acs.org/doi/10.1021/acs.jctc.5c00039 2/34 The critical importance of water in sustaining life highlights the need for accurate water models in computer simulations, aiming to mimic biochemical processes experimentally. Article Title: N-Methylacetamide Aqueous Solutions: A Neutron Diffraction Study. Article Snippet: The hydration of N-methylacetamide (NMA) in solution has been determined by neutron diffraction with isotopic Hydrogen/ Deuterium substitution (NDIS), augmented by Monte Carlo simulation.. This study is representative of the hydration of the peptide bonds characteristic of proteins and might shed light on aggregation phenomena in intrinsically disordered proteins.. It is found that NMA forms hydrogen bonds with water at both O and H peptide sites, although of different lengths and strengths. Diffusion-based Assay:Article Title: Polarizable Water Model with Ab Initio Neural Network Dynamic Charges and Spontaneous Charge Transfer. Article Snippet: .. B 2013, 86, 337. (93) Morita, A.; Kato, Article Title: Polarizable Site Charge Model at Liquid/Solid Interfaces for Describing Surface Polarity: Application to Structure and Molecular Dynamics of Water/Rutile TiO2(110) Interface. Article Snippet: We present a novel scheme to construct a polarizable force field for liquid/solid interfaces, which takes into account the effect of the surface polarity induced by liquid−solid interactions explicitly.. We extend the charge response kernel (CRK) method for molecules to solid surfaces by introducing the surface CRK.. The CRK parameters are systematically determined by the first-principles calculations in the slab model with the dipole-correction method. Article Title: An Ab Initio QM/MM-Based Approach to Efficiently Evaluate Vertical Excitation Energies in Condensed Phases Including the Nonequilibrium Solvation Effect. Article Snippet: An efficient quantum mechanical/molecular mechanics-based approach is presented to calculate a vertical excitation energy of a chromophore in condensed phases including nonequilibrium solvation effect.. The electronic polarization of a medium and related nonequilibrium solvation effect associated with the vertical excitation are described using a polarizable solvent model. By virtue of the mean-field approximation, the target energy can be completely separated into classical and quantum mechanical parts, which enables us to efficiently evaluate the vertical excitation energy with a high-level quantum mechanical method.. The method is applied to N,N -dimethyl-4-nitroaniline in a variety of solutions at the MRMP2/CASSCF level, showing quantitative agreement with the experimental reports. |