X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (11307) 11307
Publication (1271) 1271
Book Chapter (102) 102
Conference Proceeding (52) 52
Book Review (38) 38
Dissertation (22) 22
Patent (11) 11
Book / eBook (2) 2
Data Set (2) 2
Government Document (2) 2
Reference (2) 2
Paper (1) 1
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
force-field (5924) 5924
index medicus (3709) 3709
chemistry, physical (3459) 3459
molecular dynamics (2805) 2805
physics, atomic, molecular & chemical (2307) 2307
chemistry, multidisciplinary (2257) 2257
biochemistry & molecular biology (2024) 2024
computer simulation (1998) 1998
molecular dynamics simulation (1969) 1969
analysis (1815) 1815
proteins (1763) 1763
molecular-dynamics (1583) 1583
biophysics (1564) 1564
models, molecular (1553) 1553
thermodynamics (1544) 1544
chemistry (1508) 1508
molecular-dynamics simulations (1391) 1391
simulation (1353) 1353
force-fields (996) 996
water (941) 941
humans (903) 903
simulations (885) 885
article (864) 864
protein conformation (849) 849
dynamics (838) 838
protein binding (815) 815
molecular structure (813) 813
nucleic-acids (794) 794
hydrogen bonding (784) 784
binding sites (776) 776
computer science, interdisciplinary applications (741) 741
chemical properties (734) 734
force field (730) 730
multidisciplinary sciences (714) 714
ligands (702) 702
model (690) 690
crystal-structure (686) 686
binding (678) 678
materials science, multidisciplinary (662) 662
parameters (652) 652
research (646) 646
algorithms (634) 634
physical chemistry (626) 626
models (612) 612
ab-initio (602) 602
spectroscopy (597) 597
mathematical models (596) 596
proteins - chemistry (552) 552
organic chemistry (536) 536
computer applications in chemistry (534) 534
models, chemical (527) 527
physics (521) 521
protein (517) 517
water - chemistry (517) 517
peptides (486) 486
molecular conformation (476) 476
density-functional theory (472) 472
adsorption (459) 459
solvation (456) 456
particle mesh ewald (435) 435
molecular mechanics (432) 432
quantum theory (432) 432
free energy (429) 429
temperature (423) 423
energy (422) 422
molekulardynamik (421) 421
solvents (416) 416
mechanics (415) 415
molekulardynamische simulation (411) 411
theoretical and computational chemistry (406) 406
hydrogen (405) 405
mathematical analysis (398) 398
density (377) 377
protein structure, secondary (377) 377
research article (377) 377
usage (374) 374
kinetics (373) 373
protein folding (371) 371
chemistry, medicinal (367) 367
dna (361) 361
animals (355) 355
amino acid sequence (354) 354
lipids (354) 354
computer-simulation (351) 351
docking (347) 347
static electricity (347) 347
biology (345) 345
structure (344) 344
optimization (343) 343
polymer science (343) 343
drug design (339) 339
free-energy (339) 339
crystal structure (337) 337
molecular simulation (334) 334
molecules (331) 331
biochemistry (325) 325
science (325) 325
software (319) 319
diffusion (317) 317
nanoscience & nanotechnology (316) 316
more...
Library Location Library Location
Language Language
Language Language
X
Sort by Item Count (A-Z)
Filter by Count
English (11363) 11363
Chinese (64) 64
Japanese (53) 53
German (42) 42
French (31) 31
Russian (4) 4
Portuguese (2) 2
Czech (1) 1
Dutch (1) 1
Spanish (1) 1
more...
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


The Journal of Physical Chemistry B, ISSN 1520-6106, 07/2013, Volume 117, Issue 29, pp. 8802 - 8813
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2012, Volume 8, Issue 11, pp. 4405 - 4412
We report AMBER force field parameters for biological simulations involving phosphorylation of serine, threonine, or tyrosine. The initial parameters used RESP... 
ORGANIC PHOSPHATES | POLARIZABLE FORCE-FIELD | GIBBS FREE-ENERGY | MOLECULAR-DYNAMICS | THERMODYNAMICS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | PARTICLE MESH EWALD | PROTEIN-PHOSPHORYLATION | PHOSPHORIC-ACIDS | SOLVATION | HYDRATION
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 09/2014, Volume 35, Issue 23, pp. 1690 - 1706
To promote accuracy of the atom‐bond electronegativity equalization method (ABEEMσπ) fluctuating charge polarizable force fields, and extend it to include all... 
valence state parameters | transition metal atoms | dipole moments | charge distributions | ABEEMσπ polarizable force field | Metals - chemistry | Molecular Dynamics Simulation | Metalloproteins - chemistry
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 07/2015, Volume 119, Issue 29, pp. 9423 - 9437
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2013, Volume 9, Issue 4, pp. 2020 - 2034
Journal Article
Nature Chemistry, ISSN 1755-4330, 05/2012, Volume 4, Issue 5, pp. 366 - 374
Although asymmetric catalysis is universally dependent on spatial interactions to impart specific chirality on a given substrate, examination of steric effects... 
QUATERNARY AMMONIUM-IONS | SMALL-MOLECULE CATALYSTS | LIGANDS | ENANTIOSELECTIVITY | COMPUTER-AIDED-DESIGN | FREE-ENERGY RELATIONSHIPS | SUBSTITUENT CONSTANTS | CHEMISTRY, MULTIDISCIPLINARY | MM3 FORCE-FIELD | RESONANCE COMPONENTS | CHIRAL CATALYSTS | Catalysis | Molecular Conformation | Methods | Quantitative Structure-Activity Relationship
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 07/2015, Volume 36, Issue 20, pp. 1550 - 1561
Reactive force fields make low‐cost simulations of chemical reactions possible. However, optimizing them for a given chemical system is difficult and... 
ReaxFF | genetic algorithms | reactive force fields | global optimization | Global optimization | Reactive force fields | Genetic algorithms | MOLECULAR-DYNAMICS | EVOLUTIONARY STRATEGIES | SIMULATION | CHEMISTRY, MULTIDISCIPLINARY | EMPIRICAL POTENTIALS | GENETIC ALGORITHM | DENSITY | WATER CLUSTERS | SILICON CLUSTERS | REAXFF MODELS | GEOMETRY OPTIMIZATION
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 04/2019, Volume 40, Issue 10, pp. 1073 - 1083
The nonbonded and bonded force field parameters for carbon atoms in single‐wall carbon nanotubes (SWNT) are fitted by means of quantum chemistry calculations... 
SWNTs | hydrogen adsorption | force field parameters | molecular dynamics study | STORAGE | TOTAL-ENERGY CALCULATIONS | ADSORPTION | H-2 | SIMULATION | INSIGHT | CHEMISTRY, MULTIDISCIPLINARY | DYNAMICS | SEPARATION | EFFICIENT | Molecular dynamics | Adsorption | Hydrogen | Analysis | Investigations | Nanotubes
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 09/2013, Volume 34, Issue 25, pp. 2178 - 2189
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2013, Volume 9, Issue 8, pp. 3311 - 3320
An algorithm and software to refine parameters of empirical energy functions according to condensed phase experimental measurements are discussed. The... 
DISTRIBUTIONS | MOLECULAR-DYNAMICS | ALPHA-HELIX | TEMPERATURE | HELIX FORMATION | STABILIZATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FORCE-FIELD | SIMULATIONS | MODEL | WATER
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 05/2015, Volume 119, Issue 19, pp. 10427 - 10438
Experimental' measurements of the rate coefficient (k(app)) and apparent enthalpies and entropies of activation (Delta H-app arid Delta S-app) for alkane... 
LOCATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | SORPTION | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | AL DISTRIBUTION | QM/MM SIMULATIONS | STANDARD STATES | LIGHT ALKANES | ZSM-5 ZEOLITES | KINETICS | FRAMEWORK | FORCE-FIELD
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 03/2016, Volume 120, Issue 9, pp. 2569 - 2577
We present a fully atomistic molecular dynamics simulation of the smectic phase of the ionic liquid crystal (ILC) 1-hexadecyl-3-methyl­imidazolium nitrate,... 
PHYSICAL-PROPERTIES | SPATIAL HETEROGENEITY | FREE-VOLUME | CHEMISTRY, PHYSICAL | FORCE-FIELD | TAIL AGGREGATION | MD SIMULATION | IMIDAZOLIUM | MOLECULAR-DYNAMICS SIMULATIONS | CARBON-DIOXIDE | CHAIN-LENGTH | Ionic liquids | Nitrates | Chemical properties | Research | Liquid crystals
Journal Article