过去一年中添加的文章，按日期排序
Balancing Group I Monatomic Ion–Polar Compound Interactions for Condensed Phase Simulation in the Polarizable Drude Force Field
Y Nan, AD MacKerell Jr - Journal of Chemical Theory and …, 2024 - ACS Publications
74 天前 - … field, which will lead to improved accuracy for modeling ion–biomolecular interactions.
… The experimental solvation-free energy in this study is the “real” free energy of solvation…
… The experimental solvation-free energy in this study is the “real” free energy of solvation…
Effective Volume Correction for Lennard-Jones Static Potential Matching on Coarse-Graining Small Molecules
Q Zhu, Y Zhang, F Xia - 2024 - chemrxiv.org
80 天前 - … To improve the transferability of CG models, we defined the CG energy potential
function … In the first test, we calculated the solvation free energies ∆G for six alkane molecules …
function … In the first test, we calculated the solvation free energies ∆G for six alkane molecules …
Modeling the aqueous ionic environment of biomolecules with the 3D-reference interaction site model of molecular solvation
T Luchko - Biophysical Journal, 2024 - cell.com
134 天前 - … model (3D-RISM) of molecular solvation, which calculates … cost and the accuracy
of the models. To address this, we … the Lennard-Jones 12-6-4 potential energy model for ions …
of the models. To address this, we … the Lennard-Jones 12-6-4 potential energy model for ions …
Thermodynamics of Metal–Acetate Interactions
158 天前 - … Using 12–6–4 parameters that reproduce the solvation … water models (Transferable
Intermolecular Potential with 3 … and 12–6–4 LJ models cannot reproduce the experimental …
Intermolecular Potential with 3 … and 12–6–4 LJ models cannot reproduce the experimental …
Solubility Equilibrium Isotope Effects of Noble Gases in Water: Theory and Observations
AM Seltzer, SA Shackleton… - The Journal of Physical …, 2023 - ACS Publications
227 天前 - … hydrophobic solvation theories and optimize the set of interatomic potential models
… different water models (WM) or noble gas–water Lennard-Jones interaction parameters …
… different water models (WM) or noble gas–water Lennard-Jones interaction parameters …
Systematic improvement of empirical energy functions in the era of machine learning
M Devereux, ED Boittier… - Journal of Computational …, 2024 - Wiley Online Library
235 天前 - … CH2Cl2 but further improves the models for pure water (by … A 12-6 Lennard-Jones
functional form performs … for CH2Cl2 whereas water and solvated Kž and ClĄ ions …
functional form performs … for CH2Cl2 whereas water and solvated Kž and ClĄ ions …
… of distribution functions obtained from the Ornstein–Zernike theory for diatomic solutes consisting of fused Lennard-Jones particles immersed in a Lennard–Jones …
T Miyata, K Fukuma, T Kiuchi - Journal of Molecular Liquids, 2023 - Elsevier
318 天前 - … to versatile potential models, which are expressed as a superimposition of the
Lennard–… describes the potential model for completeness. We considered the solvation of a …
Lennard–… describes the potential model for completeness. We considered the solvation of a …