X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (552) 552
Publication (138) 138
Book Chapter (12) 12
Book Review (3) 3
Conference Proceeding (3) 3
Dissertation (2) 2
Government Document (1) 1
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
index medicus (170) 170
chemistry, physical (159) 159
solvation (155) 155
thermodynamics (147) 147
computer simulation (143) 143
molecular-dynamics simulations (139) 139
models, molecular (132) 132
implicit solvent (127) 127
biochemistry & molecular biology (123) 123
chemistry, multidisciplinary (118) 118
physics, atomic, molecular & chemical (118) 118
implicit solvent models (116) 116
article (109) 109
analysis (105) 105
molecular dynamics (104) 104
proteins (104) 104
implicit solvation (98) 98
proteins - chemistry (95) 95
solvents - chemistry (93) 93
biophysics (91) 91
poisson-boltzmann equation (84) 84
solvents (83) 83
protein conformation (81) 81
models, chemical (72) 72
algorithms (70) 70
molecular-dynamics (70) 70
static electricity (70) 70
electrostatics (68) 68
force-field (68) 68
models (68) 68
molecular dynamics simulation (68) 68
protein folding (66) 66
simulations (63) 63
water - chemistry (62) 62
computer science, interdisciplinary applications (61) 61
mathematical models (60) 60
generalized born model (59) 59
implicit solvent model (58) 58
solvation free-energies (55) 55
water (55) 55
nucleic-acids (52) 52
free energy (49) 49
biomolecules (47) 47
free-energy (47) 47
generalized born (42) 42
explicit solvent (41) 41
peptides - chemistry (41) 41
chemistry (40) 40
implicit solvation model (39) 39
physics (39) 39
aqueous-solution (38) 38
protein binding (38) 38
hydration free-energies (37) 37
solubility (36) 36
dynamics (35) 35
model (35) 35
free-energy landscape (34) 34
peptides (34) 34
continuum electrostatics (33) 33
free-energies (33) 33
hydrogen bonding (33) 33
protein structure, secondary (32) 32
quantitative biology (32) 32
ligands (31) 31
boundary-element method (30) 30
mathematical analysis (30) 30
protein (30) 30
solvent (30) 30
binding (29) 29
density-functional theory (29) 29
simulation (29) 29
structure prediction (29) 29
humans (28) 28
hydration (28) 28
mathematical & computational biology (28) 28
research (28) 28
animals (26) 26
approximation (26) 26
chemical properties (26) 26
binding sites (25) 25
chemical physics (24) 24
electrostatic interactions (24) 24
software (24) 24
implicit solvation models (23) 23
molecular structure (23) 23
physical chemistry (23) 23
biochemical research methods (22) 22
computation (22) 22
molecular conformation (22) 22
physics, mathematical (22) 22
poisson-boltzmann (22) 22
biology (21) 21
continuum solvent (21) 21
solvation model (21) 21
energy (20) 20
kinetics (20) 20
monte carlo method (20) 20
solvation free energy (20) 20
ab-initio (19) 19
amino acid sequence (19) 19
more...
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


International Journal of Quantum Chemistry, ISSN 0020-7608, 01/2019, Volume 119, Issue 1, pp. e25771 - n/a
We demonstrate that the solvation‐layer interface condition (SLIC) continuum dielectric model for molecular electrostatics, combined with a simple... 
HYDRATION FREE-ENERGIES | IONIC-SOLUTIONS | COMPOSITE METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | IMPLICIT REPRESENTATION | EXPLICIT SOLVENT | POLAR | ASYMMETRY | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | ELECTROSTATICS | SIMULATIONS | COMPUTATION | Thermodynamics | Analysis
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 07/2017, Volume 147, Issue 3, p. 034104
The cluster expansion method has been used in the imperfect gas theory for several decades. This paper proposes a cluster expansion of the solvation free... 
HYDRATION FREE-ENERGIES | IMPLICIT REPRESENTATION | METHANOL | COMPOSITE METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | QUASI-CHEMICAL THEORY | CHEMISTRY, PHYSICAL | CONTINUUM MODEL | MECHANISMS | DIMETHYL-SULFOXIDE | COSMO-RS | SOLVENT | Potential energy | Solvents | Solvation | Approximation | Methyl alcohol | Quantum mechanics | Series (mathematics) | Clusters | Free energy
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 2/2011, Volume 108, Issue 8, pp. 3234 - 3239
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 03/2006, Volume 128, Issue 11, pp. 3728 - 3736
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 02/2018, Volume 39, Issue 4, pp. 217 - 233
Implicit solvent models divide solvation free energies into polar and nonpolar additive contributions, whereas polar and nonpolar interactions are inseparable... 
solvation free energy | microscopic feature functional | machine learning | implicit solvent model | HYDRATION FREE-ENERGIES | GENERALIZED-BORN MODEL | MACROMOLECULES | BLIND PREDICTION | CHEMISTRY, MULTIDISCIPLINARY | SOFTWARE | IMPLICIT | DENSITY | CHALLENGE | FUNCTIONAL THEORY | NONAQUEOUS SOLVENTS | Algorithms | Data mining | Analysis | Quantum theory | Machine learning
Journal Article
SIAM Journal on Scientific Computing, ISSN 1064-8275, 01/2019, Volume 41, Issue 2, pp. B320 - B350
In this paper, a domain decomposition method for the Poisson-Boltzmann (PB) solvation model that is widely used in computational chemistry is proposed. This... 
Numerical Analysis | Mathematics
Journal Article
Journal of Statistical Physics, ISSN 0022-4715, 10/2011, Volume 145, Issue 2, pp. 209 - 226
Journal Article