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Volumen und Hydratationswärme der Ionen
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inferred← citeshttps://doi.org/10.1002/elps.202200232openalex-snapshot
Numerical study supplemented with simplified model on electrophoresis of a hydrophobic colloid incorporating finite ion size effects and ion‐solvent interactions
inferred← citeshttps://doi.org/10.1002/elps.70153openalex-snapshot
Impact of Ion Steric and Ion Partitioning Effects on the Electrophoresis of Soft Particles in Power‐Law Fluid
inferred← citeshttps://doi.org/10.1002/hlca.19330160108openalex-snapshot
Contribution au problème de la solvatation: Détermination des rayons d'ions dissous
inferred← citeshttps://doi.org/10.1002/hlca.194002301141openalex-snapshot
Aciditätsmessungen an mesomeren Säuren und Basen. Einige Aussagen über die Resonanzenergie
inferred← citeshttps://doi.org/10.1002/hlca.19510340305openalex-snapshot
Über die Anreicherung und Bestimmung von Rubidium‐ und Cäsiumchlorid neben grossen Mengen von Natrium‐ und Kaliumchlorid
inferred← citeshttps://doi.org/10.1002/hlca.19710540304openalex-snapshot
Berechnung von freien Hydratationsenthalpien und Koordinationszahlen für Kationen aus leicht zugänglichen Parametern
inferred← citeshttps://doi.org/10.1002/hlca.19760590410openalex-snapshot
Multiple Charge‐Transfer Transitions in Alkylbenzene‐TCNE Complexes
inferred← citeshttps://doi.org/10.1002/ijch.196600042openalex-snapshot
Proceedings of the XXXVI Meeting of the Israel Chemical Society
inferred← citeshttps://doi.org/10.1002/ijch.198100062openalex-snapshot
Energetics of Light‐Induced Charge Separation Across Membranes
inferred← citeshttps://doi.org/10.1002/ijch.198600024openalex-snapshot
New Approaches to Solvent‐Mediated Molecular Interactions
inferred← citeshttps://doi.org/10.1002/ijch.199300049openalex-snapshot
A Continuum Solvation Model for the AM1 Semi‐Empirical Method
inferred← citeshttps://doi.org/10.1002/ijch.201900097openalex-snapshot
A Dinucleating Ligand System with Varying Terminal Donors to Mimic Diiron Active Sites
inferred← citeshttps://doi.org/10.1002/jcc.10126openalex-snapshot
Effective Born radii in the generalized Born approximation: The importance of being perfect
inferred← citeshttps://doi.org/10.1002/jcc.10134openalex-snapshot
Hybrid QM/MM molecular dynamics simulations for an ionic SN2 reaction in the supercritical water: OH− + CH3Cl → CH3OH + Cl−
inferred← citeshttps://doi.org/10.1002/jcc.10143openalex-snapshot
Electrostatic component of solvation: Comparison of SCRF continuum models
inferred← citeshttps://doi.org/10.1002/jcc.10261openalex-snapshot
On the transferability of hydration‐parametrized continuum electrostatics models to solvated binding calculations
inferred← citeshttps://doi.org/10.1002/jcc.10294openalex-snapshot
Free energy of solvation from molecular dynamics simulations for low dielectric solvents
inferred← citeshttps://doi.org/10.1002/jcc.1031openalex-snapshot
Solvent models for protein–ligand binding: Comparison of implicit solvent poisson and surface generalized born models with explicit solvent simulations
inferred← citeshttps://doi.org/10.1002/jcc.10321openalex-snapshot
Generalized born model with a simple smoothing function
inferred← citeshttps://doi.org/10.1002/jcc.10377openalex-snapshot
Continuous medium theory for nonequilibrium solvation: I. How to correctly evaluate solvation free energy of nonequilibrium
inferred← citeshttps://doi.org/10.1002/jcc.10378openalex-snapshot
Performance comparison of generalized born and Poisson methods in the calculation of electrostatic solvation energies for protein structures
inferred← citeshttps://doi.org/10.1002/jcc.10408openalex-snapshot
A multilayered approach to approximating solute polarization
inferred← citeshttps://doi.org/10.1002/jcc.1134openalex-snapshot
Molecular mechanics and dynamics of biomolecules using a solvent continuum model
inferred← citeshttps://doi.org/10.1002/jcc.1137openalex-snapshot
Effective atom volumes for implicit solvent models: comparison between Voronoi volumes and minimum fluctuation volumes
inferred← citeshttps://doi.org/10.1002/jcc.1161openalex-snapshot
Rapid grid‐based construction of the molecular surface and the use of induced surface charge to calculate reaction field energies: Applications to the molecular systems and geometric objects
inferred← citeshttps://doi.org/10.1002/jcc.20031openalex-snapshot
A semi‐implicit solvent model for the simulation of peptides and proteins
inferred← citeshttps://doi.org/10.1002/jcc.20178openalex-snapshot
Continuous medium theory for nonequilibrium solvation: III. Solvation shift by monopole approximation and multipole expansion in spherical cavity
inferred← citeshttps://doi.org/10.1002/jcc.20431openalex-snapshot
Proton affinities of maingroup‐element hydrides and noble gases: Trends across the periodic table, structural effects, and DFT validation
inferred← citeshttps://doi.org/10.1002/jcc.20489openalex-snapshot
The use of a generalized born model for the analysis of protein conformational transitions: A comparative study with explicit solvent simulations for chemotaxis Y protein (CheY)
inferred← citeshttps://doi.org/10.1002/jcc.20933openalex-snapshot
The generalized Born/volume integral implicit solvent model: Estimation of the free energy of hydration using London dispersion instead of atomic surface area
inferred← citeshttps://doi.org/10.1002/jcc.20979openalex-snapshot
Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction
inferred← citeshttps://doi.org/10.1002/jcc.21338openalex-snapshot
Fourier transform convolution integrals applied to generalized Born molecular volume
inferred← citeshttps://doi.org/10.1002/jcc.21446openalex-snapshot
A first‐order system least‐squares finite element method for the Poisson‐Boltzmann equation
inferred← citeshttps://doi.org/10.1002/jcc.21673openalex-snapshot
Steric effects on alkyl cation affinities of maingroup‐element hydrides
inferred← citeshttps://doi.org/10.1002/jcc.21719openalex-snapshot
O(NlogN) Continuous electrostatics method for fast calculation of solvation energies of biomolecules
inferred← citeshttps://doi.org/10.1002/jcc.21858openalex-snapshot
Discrepancy in the near‐solute electric dipole moment calculated from the electric field
inferred← citeshttps://doi.org/10.1002/jcc.21876openalex-snapshot
Surveying implicit solvent models for estimating small molecule absolute hydration free energies
inferred← citeshttps://doi.org/10.1002/jcc.23192openalex-snapshot
The MM2QM tool for combining docking, molecular dynamics, molecular mechanics, and quantum mechanics†
inferred← citeshttps://doi.org/10.1002/jcc.23199openalex-snapshot
Assessing the quality of absolute hydration free energies among CHARMM‐compatible ligand parameterization schemes
inferred← citeshttps://doi.org/10.1002/jcc.23466openalex-snapshot
Incorporating the excluded solvent volume and surface charges for computing solvation free energy
inferred← citeshttps://doi.org/10.1002/jcc.23586openalex-snapshot
Extraction of site–site bridge functions and effective pair potentials from simulations of polar molecular liquids
inferred← citeshttps://doi.org/10.1002/jcc.23637openalex-snapshot
Pairwise decomposition of an MMGBSA energy function for computational protein design
inferred← citeshttps://doi.org/10.1002/jcc.23717openalex-snapshot
SLIM: An improved generalized B orn implicit membrane model
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