X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (2578) 2578
Publication (369) 369
Book Chapter (96) 96
Conference Proceeding (70) 70
Dissertation (28) 28
Book Review (10) 10
Book / eBook (1) 1
Reference (1) 1
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
qm/mm (1193) 1193
chemistry, physical (934) 934
index medicus (826) 826
chemistry, multidisciplinary (605) 605
quantum theory (576) 576
physics, atomic, molecular & chemical (516) 516
biochemistry & molecular biology (477) 477
analysis (416) 416
models, molecular (405) 405
molecular-dynamics (378) 378
molecular dynamics (368) 368
catalysis (362) 362
molecular dynamics simulation (343) 343
enzymes (307) 307
molecular-dynamics simulations (303) 303
computer simulation (302) 302
density-functional theory (297) 297
thermodynamics (295) 295
chemistry (282) 282
qm/mm methods (265) 265
crystal-structure (235) 235
biophysics (226) 226
proteins (222) 222
simulations (212) 212
quantum mechanics (209) 209
mechanism (208) 208
active-site (207) 207
ab-initio (197) 197
force-field (194) 194
humans (182) 182
chemical properties (180) 180
catalytic domain (170) 170
article (167) 167
qm/mm calculations (167) 167
research (167) 167
dynamics (163) 163
organic chemistry (161) 161
binding sites (159) 159
kinetics (156) 156
models, chemical (156) 156
hydrogen bonding (150) 150
hydrolysis (150) 150
water (148) 148
catalytic mechanism (146) 146
aqueous-solution (145) 145
computer science, interdisciplinary applications (145) 145
molecular structure (139) 139
qm/mm simulations (138) 138
protein binding (132) 132
ab-initio qm/mm (128) 128
protein conformation (127) 127
binding (126) 126
density functional theory (126) 126
enzyme catalysis (126) 126
energy (122) 122
simulation (121) 121
density (119) 119
ligands (119) 119
physical chemistry (119) 119
chemical sciences (117) 117
water - chemistry (116) 116
quantum mechanics/molecular mechanics (115) 115
theoretical and computational chemistry (113) 113
mathematical analysis (109) 109
protein (109) 109
biocatalysis (108) 108
density functionals (106) 106
dft (106) 106
protons (104) 104
electronic-structure (102) 102
usage (101) 101
models (100) 100
solvation (97) 97
free energy (96) 96
systems (94) 94
geometry optimization (91) 91
chemistry, medicinal (90) 90
mathematical models (90) 90
model (90) 90
molecular mechanics (90) 90
reaction mechanism (90) 90
structure (88) 88
hydrogen (86) 86
chemistry, inorganic & nuclear (84) 84
liquid water (84) 84
animals (82) 82
free-energy (82) 82
static electricity (82) 82
crystallography (80) 80
docking (80) 80
natural sciences (79) 79
naturvetenskap (79) 79
inorganic chemistry (78) 78
mathematical & computational biology (78) 78
basis-sets (76) 76
quantum (75) 75
enzymatic-reactions (74) 74
enzyme (74) 74
transition-state (74) 74
optimization (73) 73
more...
Language Language
Language Language
X
Sort by Item Count (A-Z)
Filter by Count
English (2624) 2624
Japanese (20) 20
Chinese (19) 19
French (5) 5
German (5) 5
Portuguese (2) 2
Russian (2) 2
Korean (1) 1
Spanish (1) 1
more...
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2012, Volume 8, Issue 9, pp. 3314 - 3321
MM-PBSA is a post-processing end-state method to calculate free energies of molecules in solution. MMPBSA.py is a program written in Python for streamlining... 
CONTINUUM SOLVENT | DOCKING | DNA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | QM/MM | BINDING | MOLECULAR-MECHANICS
Journal Article
ChemPhysChem, ISSN 1439-4235, 07/2018, Volume 19, Issue 13, pp. 1550 - 1550
The Cover Feature illustrates a new photo‐induced triplet pathway for cyclobutane pyrimidine dimer (CPD) formation in DNA. Similar to quenching or repair... 
QM/MM | electron transfer | photochemistry | DNA | exciplex
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 11/2016, Volume 113, Issue 45, pp. 12727 - 12732
Journal Article
RSC Advances, ISSN 2046-2069, 09/2017, Volume 7, Issue 7, pp. 4489 - 4496
In this study, we have investigated the excited state intramolecular proton transfer (ESIPT) for the diphenylethylene-modified 2-(2-hydroxyphenyl)benzothiazole... 
CHEMISTRY, MULTIDISCIPLINARY | QM/MM | SINGLE
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2011, Volume 7, Issue 4, pp. 931 - 948
The self-consistent-charge density-functional tight-binding method (SCC-DFTB) is an approximate quantum chemical method derived from density functional theory... 
PHOSPHORYL TRANSFER | MOLECULAR-MODEL | CARBONIC-ANHYDRASE | WATER DIMER | SEMIEMPIRICAL METHODS | COMPLEX MATERIALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | PROTON-TRANSFER | FORCE-FIELDS | BACTERIORHODOPSIN | QM/MM SIMULATIONS
Journal Article
RSC Advances, ISSN 2046-2069, 2017, Volume 7, Issue 70, pp. 44089 - 44096
Journal Article
Journal of Inorganic Biochemistry, ISSN 0162-0134, 2013, Volume 127, pp. 203 - 210
A series of hybrid quantum mechanical/molecular mechanical (QM/MM) calculations was performed on models of a DNA duplex with artificial silver(I)-mediated... 
Metal-mediated base pairs | DNA | QM/MM | Nucleobases
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 06/2012, Volume 85, Issue 23
A methodology for semiempirical density functional optimization, using regularization and cross-validation methods from machine learning, is developed. We... 
ADSORPTION ENERGETICS | PHYSICS, CONDENSED MATTER | ENERGY | PHYSICS, APPLIED | THERMOCHEMISTRY | MATERIALS SCIENCE, MULTIDISCIPLINARY | 1ST PRINCIPLES | GENERALIZED GRADIENT APPROXIMATION | CO ADSORPTION | QM/MM METHODS | M06 SUITE | DER-WAALS INTERACTIONS | ELECTRONIC-STRUCTURE
Journal Article
Journal of Physical Chemistry Letters, ISSN 1948-7185, 05/2018, Volume 9, Issue 9, pp. 2373 - 2379
Journal Article
ACS Catalysis, ISSN 2155-5435, 11/2017, Volume 7, Issue 11, pp. 7653 - 7657
Journal Article
Journal of Molecular Liquids, ISSN 0167-7322, 11/2019, Volume 294, p. 111611
We present calculations of nuclear magnetic shieldings of the nucleic acids adenine, cytosine, guanine e thymine in liquid water environment in normal... 
Solvent effect | Sequential QM/MM method | Magnetic properties
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2014, Volume 10, Issue 4, pp. 1518 - 1537
We report the parametrization of the approximate density functional tight binding method, DFTB3, for sulfur and phosphorus. The parametrization is done in a... 
PHOSPHATE | CATALYTIC PROMISCUITY | FUNCTIONAL-TIGHT-BINDING | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | HYDROLYSIS | CHEMISTRY, PHYSICAL | PARAMETRIZATION | EXTENSION | GAUSSIAN-3 | SCC-DFTB METHOD | QM/MM ANALYSIS | HYPERVALENT MOLECULES
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY B, ISSN 1520-6106, 10/2015, Volume 119, Issue 40, pp. 12838 - 12845
Molecular mechanisms of the hydrolysis of guanosine triphosphate (GTP) to guanosine diphosphate (GDP) and inorganic phosphate (Pi) by the Ras center dot GAP... 
P21(RAS) | ACTIVATING PROTEIN | CATALYZED-HYDROLYSIS | FTIR | QM/MM METHODS | CHEMISTRY, PHYSICAL | INTERMEDIATE | STATE | SIMULATION
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 01/2019, Volume 123, Issue 4, pp. 901 - 908
For exploration of chemical and biological systems, the combined quantum mechanics and molecular mechanics (QM/MM) and machine learning (ML) models have been... 
DISTRIBUTIONS | APPROXIMATION | QM/MM METHODS | PROGRESS | CHEMISTRY | CHEMISTRY, PHYSICAL | POTENTIALS | COMPUTATIONS | MOLECULAR-DYNAMICS SIMULATIONS | SURFACES | WATER
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 2006, Volume 2, Issue 3, pp. 815 - 826
The purpose of this paper is 2-fold. First, we present several extensions to the ONIOM(QM: MM) scheme. In its original formulation, the electrostatic... 
SCHEME | FIELD | QM/MM METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | SYSTEMS | ATOMS | GEOMETRY OPTIMIZATION | SIMULATIONS | MODEL
Journal Article