Modeling molecular interactions in water: From pairwise to many-body potential energy functions
Almost 50 years have passed from the first computer simulations of water, and a large
number of molecular models have been proposed since then to elucidate the unique …
number of molecular models have been proposed since then to elucidate the unique …
Classical electrostatics for biomolecular simulations
Classical atomistic simulations, also known as molecular mechanics simulations, use simple
potential-energy functions to model molecular systems at the atomic level. In this …
potential-energy functions to model molecular systems at the atomic level. In this …
Corrosion inhibition of mild steel in 1M HCl by D-glucose derivatives of dihydropyrido [2, 3-d: 6, 5-d′] dipyrimidine-2, 4, 6, 8 (1H, 3H, 5H, 7H)-tetraone
C Verma, MA Quraishi, K Kluza… - Scientific Reports, 2017 - nature.com
D-glucose derivatives of dihydropyrido-[2, 3-d: 6, 5-d′]-dipyrimidine-2, 4, 6, 8 (1H, 3H, 5H,
7H)-tetraone (GPHs) have been synthesized and investigated as corrosion inhibitors for mild …
7H)-tetraone (GPHs) have been synthesized and investigated as corrosion inhibitors for mild …
Machine learning force field parameters from ab initio data
Machine learning (ML) techniques with the genetic algorithm (GA) have been applied to
determine a polarizable force field parameters using only ab initio data from quantum …
determine a polarizable force field parameters using only ab initio data from quantum …
Classical Pauli repulsion: An anisotropic, atomic multipole model
JA Rackers, JW Ponder - The Journal of chemical physics, 2019 - pubs.aip.org
Pauli repulsion is a key component of any theory of intermolecular interactions. Although
Pauli or exchange repulsion has its origin in the quantum mechanical nature of electrons, it …
Pauli or exchange repulsion has its origin in the quantum mechanical nature of electrons, it …
General model for treating short-range electrostatic penetration in a molecular mechanics force field
Classical molecular mechanics force fields typically model interatomic electrostatic
interactions with point charges or multipole expansions, which can fail for atoms in close …
interactions with point charges or multipole expansions, which can fail for atoms in close …
LVC/MM: A Hybrid Linear Vibronic Coupling/Molecular Mechanics Model with Distributed Multipole-Based Electrostatic Embedding for Highly Efficient Surface …
S Polonius, O Zhuravel, B Bachmair… - Journal of Chemical …, 2023 - ACS Publications
We present a theoretical framework for a hybrid linear vibronic coupling model
electrostatically embedded into a molecular mechanics environment, termed the linear …
electrostatically embedded into a molecular mechanics environment, termed the linear …
[HTML][HTML] How good are polarizable and flexible models for water: Insights from a many-body perspective
We present a systematic analysis of state-of-the-art polarizable and flexible water models
from a many-body perspective, with a specific focus on their ability to represent the Born …
from a many-body perspective, with a specific focus on their ability to represent the Born …
LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields
EG Kratz, AR Walker, L Lagardère… - Journal of …, 2016 - Wiley Online Library
We introduce an initial implementation of the LICHEM software package. LICHEM can
interface with Gaussian, PSI4, NWChem, TINKER, and TINKER–HP to enable QM/MM …
interface with Gaussian, PSI4, NWChem, TINKER, and TINKER–HP to enable QM/MM …
Chemical transformations and transport phenomena at interfaces
Interfaces, the boundary that separates two or more chemical compositions and/or phases of
matter, alters basic chemical and physical properties including the thermodynamics of …
matter, alters basic chemical and physical properties including the thermodynamics of …