Molecules, 2021 There are two molecular processes that are essential for living bodies to maintain their life: the molecular recognition, and the self-organization or self-assembly.
Masatake Sugita +4 more
doaj +1 more source
Comparative study on the gas to solution phase solvation free energies of model combustion flue gas compounds (N~2~, O~2~, CO~2~, H~2~O, SO~2~, and CO) in 178 organic solvents using the IEFPCM-UFF, CPCM, and SMD implicit solvent models at the Gaussian-4 (G4) level of theory [PDF]
, 2010 Gas to solution phase Gibbs free energies of solvation at 298.15 K for transfer of six representative combustion flue gas compounds (N~2~, O~2~, CO~2~, H~2~O, SO~2~, and CO) were calculated at the Gaussian-4 (G4) level of theory using the IEFPCM-UFF ...
Sierra Rayne, Kaya Forest
core +1 more source
Octanol/water distribution coefficients of the C~1~ through C~7~ perfluoro-n-alkyl sulfonates: Comparison of the IEFPCM-UFF, CPCM, and SMD solvation models [PDF]
, 2010 The octanol/water distribution coefficients (log D~ow~) of the C~1~ through C~7~ perfluoro-n-alkyl sulfonates (PFSAs) were calculated using the M062X/6-311++G(d,p) and MP2/6-311++G(d,p)//M062X/6-311++G(d,p) levels of theory and the IEFPCM-UFF, CPCM, and ...
Sierra Rayne, Kaya Forest
core +1 more source
Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements [PDF]
, 2015 The simplicity of dielectric continuum models has made them a standard tool in almost any Quantum Chemistry (QC) package. Despite being intuitive from a physical point of view, the actual electrostatic problem at the cavity boundary is challenging: the ...
Simen Sommerfelt Reine +18 more
core +1 more source
Predicting Solvation Thermodynamics in Water and Ionic Liquids using the Multi-Scale Solvation Layer Interface Condition (SLIC) [PDF]
, 2021 We highlight the most recent developments of the solvation-layer interface condition (SLIC) continuum dielectric model in predicting solvation thermodynamics of neutral small molecules in water and multiple ionic liquids.
Jaydeep, Bardhan +3 more
core +1 more source
Physics, 2023 The theory of fluids is used to modify the integral equations of the reference interaction site model (RISM) approximation. Its applicability to the study of biomolecules solvation is evaluated.
Alexey Danilkovich, Dmitry Tikhonov
doaj +1 more source
PLoS ONE, 2019 Computed, high-resolution, spatial distributions of solvation energy and entropy can provide detailed information about the role of water in molecular recognition. While grid inhomogeneous solvation theory (GIST) provides rigorous, detailed thermodynamic
Crystal Nguyen +6 more
doaj +1 more source
Microtubule Stability Studied by Three-Dimensional Molecular Theory of Solvation [PDF]
Biophysical Journal, 2007 We study microtubular supramolecular architectures of tubulin dimers self-assembling into linear protofilaments, in turn forming a closed tube, which is an important component of the cytoskeleton. We identify the protofilament arrangements with the lowest free energy using molecular dynamics to optimize tubulin conformations.
Drabik, Piotr +2 more
openaire +3 more sources
QMCF-MD Simulation and NBO Analysis of K(I) Ion in Liquid Ammonia
Indonesian Journal of Chemistry, 2018 Ab initio of Quantum Mechanics Charge Field Molecular Dynamic (QMCF-MD) of K(I) ion in liquid ammonia has been studied. A Hartree-Fock level of theory was coupled with LANL2DZ ECP basis set for K(I) ion and DZP (Dunning) for ammonia. Two regions as first
Yuniawan Hidayat +2 more
doaj +1 more source
Sultan Qaboos University Journal for Science, 2016 Ab initio calculations were carried out to study the geometry, solvation free energy, dipole moment, molecular electrostatic potential (MESP), Mulliken and Natural charge distribution, polarizability, hyperpolarizability, Natural Bond Orbital (NBO ...
Mohammad Firoz Khan +3 more
doaj +1 more source