Polarizable force fields for biomolecular simulations: Recent advances and applications
Realistic modeling of biomolecular systems requires an accurate treatment of electrostatics,
including electronic polarization. Due to recent advances in physical models, simulation …
including electronic polarization. Due to recent advances in physical models, simulation …
Recent developments in symmetry‐adapted perturbation theory
K Patkowski - Wiley Interdisciplinary Reviews: Computational …, 2020 - Wiley Online Library
Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute
accurate intermolecular interaction energies in terms of physical effects such as …
accurate intermolecular interaction energies in terms of physical effects such as …
Simple, efficient, and universal energy decomposition analysis method based on dispersion-corrected density functional theory
T Lu, Q Chen - The Journal of Physical Chemistry A, 2023 - ACS Publications
Energy decomposition analysis (EDA) is an important class of methods to explore the nature
of interaction between fragments in a chemical system. It can decompose the interaction …
of interaction between fragments in a chemical system. It can decompose the interaction …
Tinker 8: software tools for molecular design
The Tinker software, currently released as version 8, is a modular molecular mechanics and
dynamics package written primarily in a standard, easily portable dialect of Fortran 95 with …
dynamics package written primarily in a standard, easily portable dialect of Fortran 95 with …
From intermolecular interaction energies and observable shifts to component contributions and back again: A tale of variational energy decomposition analysis
Quantum chemistry in the form of density functional theory (DFT) calculations is a powerful
numerical experiment for predicting intermolecular interaction energies. However, no …
numerical experiment for predicting intermolecular interaction energies. However, no …
[HTML][HTML] Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning
Classical intermolecular potentials typically require an extensive parametrization procedure
for any new compound considered. To do away with prior parametrization, we propose a …
for any new compound considered. To do away with prior parametrization, we propose a …
AMOEBA+ classical potential for modeling molecular interactions
Classical potentials based on isotropic and additive atomic charges have been widely used
to model molecules in computers for the past few decades. The crude approximations in the …
to model molecules in computers for the past few decades. The crude approximations in the …
Minimal basis iterative stockholder: atoms in molecules for force-field development
Atomic partial charges appear in the Coulomb term of many force-field models and can be
derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) …
derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) …
Polarisable force fields: what do they add in biomolecular simulations?
Highlights•Induced polarisation is an essential component of biomolecular interactions like
cation-pi, hydrogen bonding, and ionic interactions.•Advances in simulation algorithms and …
cation-pi, hydrogen bonding, and ionic interactions.•Advances in simulation algorithms and …
Non-Covalent Interactions Atlas benchmark data sets 5: London dispersion in an extended chemical space
J Řezáč - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
The Non-Covalent Interactions Atlas (https://www. nciatlas. org) has been extended with two
data sets of benchmark interaction energies in complexes dominated by London dispersion …
data sets of benchmark interaction energies in complexes dominated by London dispersion …