X
Search Filters
Format Format
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
qm/mm (480) 480
index medicus (401) 401
chemistry, multidisciplinary (276) 276
biochemistry & molecular biology (268) 268
chemistry, physical (268) 268
quantum theory (255) 255
chemistry (191) 191
models, molecular (185) 185
analysis (177) 177
molecular dynamics simulation (166) 166
catalysis (159) 159
enzymes (159) 159
computer simulation (152) 152
biophysics (150) 150
molecular dynamics (150) 150
thermodynamics (141) 141
computer science, interdisciplinary applications (140) 140
molecular-dynamics (134) 134
physics, atomic, molecular & chemical (134) 134
organic chemistry (114) 114
theoretical and computational chemistry (107) 107
quantum mechanics (106) 106
proteins (105) 105
qm/mm methods (104) 104
molecular-dynamics simulations (101) 101
physical chemistry (95) 95
density-functional theory (94) 94
crystal-structure (91) 91
dynamics (90) 90
humans (89) 89
force-field (86) 86
ab-initio (83) 83
catalytic domain (80) 80
mechanism (77) 77
simulations (74) 74
binding sites (72) 72
models (72) 72
kinetics (71) 71
models, chemical (71) 71
protein binding (71) 71
inorganic chemistry (69) 69
mathematical & computational biology (68) 68
hydrolysis (67) 67
binding (66) 66
protein conformation (65) 65
active-site (64) 64
computer applications in chemistry (64) 64
crystallography (62) 62
molecular structure (62) 62
simulation (62) 62
density functional theory (60) 60
ligands (58) 58
chemistry, medicinal (57) 57
hydrogen bonding (57) 57
biochemical research methods (56) 56
catalytic mechanism (55) 55
protein (55) 55
qm/mm calculations (55) 55
enzyme catalysis (52) 52
atomic/molecular structure and spectra (51) 51
chemical sciences (51) 51
quantum mechanics/molecular mechanics (51) 51
density (50) 50
energy (49) 49
article (48) 48
biocatalysis (48) 48
computer appl. in life sciences (48) 48
docking (48) 48
water (48) 48
mathematical models (45) 45
molecular mechanics (45) 45
molecular medicine (45) 45
water - chemistry (45) 45
density functionals (44) 44
inhibitors (44) 44
mathematical analysis (43) 43
solvation (43) 43
ab-initio qm/mm (42) 42
free energy (42) 42
animals (40) 40
hydrogen (40) 40
reaction mechanism (40) 40
systems (40) 40
mathematics, interdisciplinary applications (39) 39
molecular modeling (39) 39
protons (39) 39
substrate specificity (39) 39
algorithms (38) 38
dft (38) 38
drug design (38) 38
quantum chemistry (38) 38
static electricity (38) 38
mutation (37) 37
electronic-structure (35) 35
characterization and evaluation of materials (33) 33
chemical properties (33) 33
natural sciences (33) 33
naturvetenskap (33) 33
reaction mechanisms (33) 33
spectroscopy (33) 33
more...
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


BBA - Proteins and Proteomics, ISSN 1570-9639, 11/2017, Volume 1865, Issue 11, pp. 1664 - 1675
Journal Article
Chemical Society Reviews, ISSN 0306-0012, 3/2012, Volume 41, Issue 8, pp. 325 - 338
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2018, Volume 14, Issue 11, pp. 6093 - 6101
Drug–target binding kinetics has recently emerged as a sometimes critical determinant of in vivo efficacy and toxicity. Its rational optimization to improve... 
TRANSITION | METADYNAMICS | SMALL MOLECULES | FREE-ENERGY LANDSCAPE | SIDE-CHAIN | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ABL | INHIBITOR | POLARIZATION | QM/MM SIMULATIONS | C-SRC | Binding | Polarization | State of the art | Computer simulation | Toxicity | Kinases | Free energy | Proteins | Side effects | Quantum mechanics | Ligands | Biocompatibility | In vivo methods and tests | Index Medicus
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 4/2013, Volume 15, Issue 18, pp. 6583 - 6594
Journal Article
Chemical Society reviews, ISSN 0306-0012, 2010, Volume 39, Issue 6, pp. 1891 - 1902
Predictive modeling has become a practical research tool in homogeneous catalysis. It can help to pinpoint ‘good regions’ in the catalyst space, narrowing the... 
REGRESSION | CYTOCHROME-P450 | ENANTIOSELECTIVITY | LIGANDS | HYDROXYLATION | FORCE-FIELD | QM/MM | COMBINATORIAL CATALYSIS | COMPUTATIONAL DESCRIPTORS | CHEMISTRY, MULTIDISCIPLINARY | ARTIFICIAL NEURAL-NETWORKS
Journal Article
Journal Article