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Journal of Computer-Aided Molecular Design, ISSN 0920-654X, 10/2018, Volume 32, Issue 10, pp. 1165 - 1177
A variety of fields would benefit from accurate pK(a) predictions, especially drug design due to the effect a change in ionization state can have on a... 
SAMPL6 | Gaussian process | Blind challenge | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | QUALITY | BIOPHYSICS | BIOCHEMISTRY & MOLECULAR BIOLOGY | AM1-BCC MODEL | pK(a) | EFFICIENT GENERATION | BLIND PREDICTION | VALUES
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 10/2017, Volume 147, Issue 16, pp. 161730 - 161730
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 04/2015, Volume 91, Issue 15
Electronic transport through disordered organic materials is relevant in many applications, including organic light-emitting diodes and organic photovoltaics.... 
HOPPING CONDUCTIVITY | DISORDERED-SYSTEMS | PHYSICS, CONDENSED MATTER | ELECTRON-TRANSFER | AM1-BCC MODEL | CHARGE-TRANSPORT | EFFICIENT GENERATION | IMPURITY CONDUCTION | MOLECULAR MATERIALS | FORCE-FIELD | SIMULATION | Computer simulation | Organic materials | Condensed matter | Computation | Disorders | Electronics | Mathematical models | Adjustable
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2015, Volume 11, Issue 2, pp. 560 - 567
It is an outstanding challenge to model the electronic properties of organic amorphous materials utilized in organic electronics. Computation of the charge... 
DENSITY | AUXILIARY BASIS-SETS | ELECTRONIC-PROPERTIES | HOLE TRANSPORT | AM1-BCC MODEL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHARGE-TRANSPORT | CHEMISTRY | CHEMISTRY, PHYSICAL | EFFICIENT GENERATION | MOLECULAR MATERIALS | SIMULATIONS
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 2017, Volume 13, Issue 1, pp. 329 - 339
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2010, Volume 6, Issue 5, pp. 1509 - 1519
The accurate prediction of protein ligand binding free energies is a primary objective in computer-aided drug design. The solvation free energy of a small... 
AM1-BCC MODEL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ATOMIC CHARGES | VALIDATION | CHEMISTRY | CHEMISTRY, PHYSICAL | EFFICIENT GENERATION | SIMULATIONS | HYDRATION | SOLVENT | EXPLICIT | NONPOLAR
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY B, ISSN 1520-6106, 05/2019, Volume 123, Issue 17, pp. 3699 - 3705
The processivity of cellulose synthesis in bacterial cellulose synthase (CESA) was investigated using molecular dynamics simulations and the hybrid quantum... 
SYNTHASE | MAGNESIUM | PROTEIN | TOTAL ENERGIES | MECHANISM | AM1-BCC MODEL | SET MODEL CHEMISTRY | CHEMISTRY, PHYSICAL | EFFICIENT GENERATION | FORCE-FIELD | PARAMETERS
Journal Article