Implicit solvation

Results: 47



#Item
21Molecular dynamics / Molecular modelling / Protein structure / Implicit solvation / Poisson–Boltzmann equation / Chemistry / Computational chemistry / Science

Formulation of a new and simple nonuniform sizemodified poissonboltzmann description

Add to Reading List

Source URL: www.continuum-dynamics.com

Language: English - Date: 2014-01-17 11:17:04
22Computational chemistry / Protein structure / Colloidal chemistry / Debye–Hückel equation / Implicit solvation / Poisson–Boltzmann equation / Dielectric / Counterion condensation / Electrostatics / Chemistry / Molecular dynamics / Equilibrium chemistry

Understanding the physical basis of the salt dependence of the electrostatic binding free energy of mutated charged ligand–nucleic acid complexes

Add to Reading List

Source URL: www.continuum-dynamics.com

Language: English - Date: 2014-01-17 11:16:57
23Protein structure / Molecular dynamics / Solutions / Molecular mechanics / Accessible surface area / Solvation / Implicit solvation / Chemistry / Computational chemistry / Molecular modelling

Article pubs.acs.org/JCTC Influence of Grid Spacing in Poisson−Boltzmann Equation Binding Energy Estimation Robert C. Harris,‡ Alexander H. Boschitsch,§ and Marcia O. Fenley*,†

Add to Reading List

Source URL: www.continuum-dynamics.com

Language: English - Date: 2014-01-17 11:17:14
24Science / Molecular modelling / Protein structure / Implicit solvation / Solvation / Multigrid method / DelPhi / Chemistry / Molecular dynamics / Computational chemistry

ARTICLE pubs.acs.org/JCTC A Fast and Robust PoissonBoltzmann Solver Based on Adaptive Cartesian Grids Alexander H. Boschitsch*,† and Marcia O. Fenley*,‡

Add to Reading List

Source URL: www.continuum-dynamics.com

Language: English - Date: 2014-01-17 11:17:07
25Theoretical chemistry / Solutions / Basis set / Quantum chemistry / Polarizable continuum model / Implicit solvation / Solvation / Kilocalorie per mole / Molecular dynamics / Chemistry / Computational chemistry / Molecular modelling

Predicting hydration free energies with a hybrid QM/MM approach 5 Supplemental material Table 5 Trivial or chemical names for each molecule Molecule

Add to Reading List

Source URL: link.springer.com

Language: English
26Molecular modelling / Intermolecular forces / Molecular physics / Protein structure / Molecular dynamics / Force field / Molecular mechanics / Molecular graphics / Implicit solvation / Chemistry / Computational chemistry / Science

Molecular Dynamics for Everyone: A Technical Introduction to the Molecular Workbench Software Charles Xie The Advanced Educational Modeling Laboratory The Concord Consortium [removed] The world moves because molec

Add to Reading List

Source URL: mw.concord.org

Language: English - Date: 2010-07-06 14:59:00
27Hydrophobic mismatch / Peripheral membrane protein / Membrane protein / Lipid bilayer / Implicit solvation / Transmembrane protein / Lipid / Beta sheet / Model lipid bilayer / Biology / Membrane biology / Cell membrane

Biochimica et Biophysica Acta[removed]–2608 Contents lists available at SciVerse ScienceDirect Biochimica et Biophysica Acta journal homepage: www.elsevier.com/locate/bbamem

Add to Reading List

Source URL: lipid.phys.cmu.edu

Language: English - Date: 2013-09-11 09:40:29
28Solutions / Physical chemistry / Theoretical chemistry / Implicit solvation / Polarizable continuum model / Solvation / Solvent effects / Force field / Molecular dynamics / Chemistry / Computational chemistry / Molecular modelling

Z:aginationeyPlicationfiles.dvi

Add to Reading List

Source URL: media.wiley.com

Language: English - Date: 2007-11-12 09:49:10
29Molecular modelling / Protein structure / Drug discovery / Medicinal chemistry / Docking / Drug design / Ligand / Implicit solvation / Molecular mechanics / Chemistry / Science / Computational chemistry

PDF Document

Add to Reading List

Source URL: media.wiley.com

Language: English - Date: 2013-08-26 16:18:20
30Oxides / Physical chemistry / Water / Solubility / Properties of water / Partition coefficient / Entropy / Polarization / Implicit solvation / Chemistry / Solutions / Inorganic solvents

Physiol. Chem. Phys. & Med. NMR[removed]:[removed]A Quantitative Theory of Solute Distribution in Cell Water According to Molecular Size Gilbert N. Ling

Add to Reading List

Source URL: www.physiologicalchemistryandphysics.com

Language: English - Date: 2007-01-16 15:07:58
UPDATE