X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (5439) 5439
Publication (539) 539
Book Chapter (135) 135
Book Review (28) 28
Conference Proceeding (18) 18
Dissertation (12) 12
Book / eBook (5) 5
Magazine Article (2) 2
Newspaper Article (2) 2
Government Document (1) 1
Paper (1) 1
Reference (1) 1
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
index medicus (1643) 1643
pk values (1212) 1212
humans (973) 973
pk (967) 967
pharmacology & pharmacy (842) 842
biochemistry & molecular biology (837) 837
animals (752) 752
chemistry, physical (711) 711
analysis (673) 673
hydrogen-ion concentration (650) 650
chemistry, multidisciplinary (620) 620
k pk materials science, ceramics (611) 611
materials science, ceramics (611) 611
male (453) 453
pharmacokinetics (435) 435
chemistry, analytical (386) 386
models, molecular (384) 384
proteins (382) 382
biophysics (371) 371
thermodynamics (352) 352
kinetics (344) 344
female (316) 316
models, biological (308) 308
chemistry (301) 301
physics, atomic, molecular & chemical (286) 286
computer simulation (259) 259
article (255) 255
research (246) 246
chemistry, organic (244) 244
rats (244) 244
pka (242) 242
chemistry, medicinal (236) 236
prediction (232) 232
protein conformation (228) 228
pk/pd (220) 220
binding (214) 214
biochemical research methods (212) 212
dose-response relationship, drug (210) 210
pharmacodynamics (210) 210
water (207) 207
static electricity (205) 205
aqueous-solution (202) 202
protons (201) 201
models (200) 200
crystal-structure (197) 197
chemical properties (196) 196
values (191) 191
protein binding (188) 188
biochemistry, general (187) 187
catalysis (187) 187
adult (185) 185
molecular structure (181) 181
density-functional theory (179) 179
model (176) 176
drugs (175) 175
binding sites (172) 172
mice (171) 171
pharmacology/toxicology (168) 168
models, chemical (166) 166
dissociation-constants (164) 164
cancer (163) 163
ionizable groups (159) 159
pharmacology (158) 158
pharmacy (158) 158
dna-pk (153) 153
derivatives (152) 152
middle aged (152) 152
carboxylic-acids (149) 149
ionization (148) 148
biomedicine (147) 147
hydrogen bonding (146) 146
molecular dynamics simulation (146) 146
ligands (145) 145
oncology (145) 145
spectroscopy (145) 145
mechanism (144) 144
protein (142) 142
enzymes (141) 141
molecular-dynamics (140) 140
usage (140) 140
stability (139) 139
algorithms (138) 138
organic chemistry (138) 138
escherichia-coli (136) 136
solubility (136) 136
constants (133) 133
cell biology (132) 132
proteins - chemistry (126) 126
amino acid sequence (124) 124
molecular dynamics (122) 122
mathematical models (120) 120
residues (120) 120
water - chemistry (120) 120
electrostatic interactions (119) 119
active-site (118) 118
cells (113) 113
mutation (112) 112
area under curve (109) 109
computer science, interdisciplinary applications (109) 109
llc-pk (109) 109
more...
Library Location Library Location
Language Language
Language Language
X
Sort by Item Count (A-Z)
Filter by Count
English (5531) 5531
Chinese (19) 19
Japanese (14) 14
French (11) 11
German (9) 9
Portuguese (5) 5
Korean (3) 3
Spanish (2) 2
Czech (1) 1
Russian (1) 1
more...
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, ISSN 0887-3585, 11/2008, Volume 73, Issue 3, pp. 765 - 783
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 05/2015, Volume 5, Issue 3, pp. 290 - 297
The pK(a) of a compound is one of its most important properties as it defines the specific molecular forms that will prevail under different pH conditions.... 
DENSITY FUNCTIONALS | SOLVATION FREE-ENERGIES | COMPLETE BASIS-SET | PREDICTING PK(A) | MATHEMATICAL & COMPUTATIONAL BIOLOGY | GAS-PHASE | LOCAL IONIZATION ENERGIES | SUBSTITUTED PHENOLS | CHEMISTRY, MULTIDISCIPLINARY | PRINCIPLES-BASED METHOD | CARBOXYLIC-ACIDS | ELECTRONIC-STRUCTURE
Journal Article
BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS, ISSN 0005-2728, 08/2013, Volume 1827, Issue 8-9, pp. 882 - 891
We present a simple approach for the calculation of accurate pK(a) values in water and acetonitrile based on the straightforward calculation of the gas-phase... 
SOLVATION FREE-ENERGIES | BIOCHEMISTRY & MOLECULAR BIOLOGY | AB-INITIO CALCULATIONS | Acidity | PROTON AFFINITIES | ORGANIC-ACIDS | Solvation model | BIOPHYSICS | GAS-PHASE ACIDITIES | pK(a) value | DIMETHYL-SULFOXIDE | DENSITY-FUNCTIONAL THEORY | DISSOCIATION-CONSTANTS | PRINCIPLES-BASED METHOD | CARBOXYLIC-ACIDS
Journal Article
Proteins: Structure, Function and Bioinformatics, ISSN 0887-3585, 11/2009, Volume 77, Issue 3, pp. 570 - 588
Journal Article
JOURNAL OF COMPUTATIONAL CHEMISTRY, ISSN 0192-8651, 01/2015, Volume 36, Issue 2, pp. 69 - 78
Journal Article
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, ISSN 0927-7757, 01/2016, Volume 488, pp. 15 - 19
The determination of pK(a) values of acids can be done in a multitude of manners, ranging from the classic potentiometric titration to computationally. We... 
THIN-FILMS | BASE EQUILIBRIA | WEAK POLYELECTROLYTES | PKA | Polyelectrolytes | CHEMISTRY, PHYSICAL | ACID DISSOCIATION-CONSTANTS | Surface tension | pK(a) value | METAL | EXCHANGE
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 06/2015, Volume 11, Issue 6, pp. 2827 - 2840
For a benchmark set of 194 measured pK(a) values in 13 proteins, electrostatic energy computations are performed in which pK(a) values are computed by solving... 
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONSTANT-PH | INTERNAL CAVITIES | ENERGY COMPUTATIONS | IONIZABLE GROUPS | CALCULATING PK(A)S | PROTON BINDING | GCN4 LEUCINE-ZIPPER | IMPLICIT SOLVENT | TITRATION CURVES | CONTINUUM ELECTROSTATICS
Journal Article
by Li, JN and Liu, L and Fu, Y and Guo, QX
TETRAHEDRON, ISSN 0040-4020, 05/2006, Volume 62, Issue 18, pp. 4453 - 4462
A first-principle theoretical protocol was developed, which could successfully predict the pK(a) values of a number of amines and thiols in DMSO with a... 
ab initio | POLARIZABLE CONTINUUM MODEL | DMSO | AB-INITIO CALCULATIONS | CHEMISTRY, ORGANIC | SOLVATION METHODS | ORGANIC-ACIDS | organophosphorus | DIMETHYL-SULFOXIDE SOLUTION | AQUEOUS-SOLUTION | COMPLETE BASIS-SET | pK(a) | PHOSPHORUS-HETEROCYCLES | DENSITY-FUNCTIONAL THEORY | CARBOXYLIC-ACIDS
Journal Article
Electrochimica Acta, ISSN 0013-4686, 02/2019, Volume 297, pp. 947 - 960
Insight is provided into the reduction potential, pK , energy of deprotonation and other electronic properties of eleven keto-enol tautomers of β-diketone... 
NEDA | Reduction potential | Polarizability | Hyperpolarizability | QTAIM | Deprotonation | ELECTROCHEMISTRY | REDOX POTENTIALS | ORGANOMETALLIC COMPLEXES | FREE-ENERGIES | PROTON AFFINITIES | OPTICAL NLO PROPERTIES | MOLECULES | NORMAL HYDROGEN ELECTRODE | BASES PRINCIPLE | pK(a) | SOFT ACIDS | DENSITY-FUNCTIONAL THEORY
Journal Article
ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS, ISSN 0003-9861, 05/2016, Volume 598, pp. 18 - 27
Intrinsically disordered proteins (IDPs) are prevalent in eukaryotes; in humans, they are often associated with diseases. The protein NUPR1 is a... 
ISOTOPICALLY-ENRICHED PROTEINS | CARBOXYL GROUPS | BIOCHEMISTRY & MOLECULAR BIOLOGY | Molecular dynamics | Electrostatic interactions | PARTICLE MESH EWALD | OVOMUCOID 3RD DOMAIN | HYDROGEN-BONDS | pK(a) values | NMR | BIOPHYSICS | DENATURED STATE ENSEMBLE | Random-coil | CHARGE-CHARGE INTERACTIONS | N-TERMINAL DOMAIN | PH-DEPENDENCE | Titration
Journal Article
Proteins: Structure, Function and Bioinformatics, ISSN 0887-3585, 12/2011, Volume 79, Issue 12, pp. 3249 - 3259
The pK(a) Cooperative (http://www.pkacoop.org) was organized to advance development of accurate and useful computational methods for structure-based... 
Proteins | Simulation | Electrostatics | Ionizable | values | Staphylococcal nuclease | ionizable | INTERNAL GROUPS | MOLECULAR-DYNAMICS | electrostatics | DETERMINANTS | simulation | HYDROPHOBIC INTERIOR | BIOCHEMISTRY & MOLECULAR BIOLOGY | IONIZABLE GROUPS | PROTONATION | pK(a) values | BIOPHYSICS | staphylococcal nuclease | proteins | WATER PENETRATION | SIMULATIONS | RESIDUES
Journal Article
JOURNAL OF ORGANIC CHEMISTRY, ISSN 0022-3263, 07/2017, Volume 82, Issue 14, pp. 7324 - 7331
A range of more than 25 imidazolium salts, chosen for their differing steric and electronic features, were prepared, and their plc values were determined using... 
NUCLEOPHILIC CARBENES | PROTON-TRANSFER REACTIONS | TRIAZOLIUM SALTS | ACIDITIES | ORGANOCATALYSIS | CHEMISTRY, ORGANIC | STETTER REACTION | N-HETEROCYCLIC CARBENES | CARBON ACID PK(A) | GAMMA-BUTYROLACTONES | AQUEOUS-SOLUTION
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 08/2014, Volume 54, Issue 8, pp. 2200 - 2213
Journal Article
No results were found for your search.

Cannot display more than 1000 results, please narrow the terms of your search.