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Accounts of Chemical Research, ISSN 0001-4842, 2017, Volume 50, Issue 3, pp. 539 - 543
Computational chemistry and biochemistry began with Isaac Newton's classical mechanics in the 17th century and the establishment of quantum mechanics in the... 
NEURAL-NETWORKS | FREE-ENERGIES | CHEMISTRY, MULTIDISCIPLINARY | PREDICTION
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 10/2005, Volume 102, Issue 42, pp. 15065 - 15068
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 12/2011, Volume 7, Issue 12, pp. 4026 - 4037
The Automated force field Topology Builder (ATB, http://compbio.biosci.uq.edu.au/atb) is a Web-accessible server that can provide topologies and parameters for... 
SYSTEM | SUITE | SOLVATION FREE-ENERGIES | MOLECULAR-DYNAMICS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | VALIDATION | CHEMISTRY, PHYSICAL | CRYSTALLOGRAPHY | PARAMETER SET | PROTEINS | HYDRATION | DERIVING ATOMIC CHARGES
Journal Article
Clinical and translational science, ISSN 0009-9236, 07/2019, Volume 106, Issue 4, pp. 696 - 696
Four complementary approaches were used to investigate acetaminophen overdose as a risk factor for Parkinson's disease (PD). Circulating microRNAs (miRNAs)... 
BIOMARKERS | PHARMACOLOGY & PHARMACY | FREE-ENERGIES | DOPAMINE TRANSPORTER | BRAIN | LIVER
Journal Article
Computer Physics Communications, ISSN 0010-4655, 2009, Volume 180, Issue 12, pp. 2622 - 2633
The program calculates force constant matrices and phonon frequencies in crystals. From the frequencies it also calculates various thermodynamic quantities,... 
Direct method | Small displacement | Harmonic approximation | Phonons | Free energies | DISPERSION-RELATIONS | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | MAGNESIUM OXIDE | SOLIDS | PHYSICS, MATHEMATICAL
Journal Article
Chemical Science, ISSN 2041-6520, 2018, Volume 9, Issue 2, pp. 513 - 530
Molecular machine learning has been maturing rapidly over the last few years. Improved methods and the presence of larger datasets have enabled machine... 
COLLECTION | NEURAL-NETWORKS | CHEMOINFORMATICS | DRUGS | PDBBIND DATABASE | VALIDATION | FREE-ENERGIES | CHEMISTRY, MULTIDISCIPLINARY | AQUEOUS SOLUBILITY | PREDICTION
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 0163-1829, 2003, Volume 68, Issue 14, pp. 1441121 - 14411211
Modified embedded atom method (MEAM) potentials for fcc elements Cu, Ag, Au, Ni, Pd, Pt, Al, and Pb have been newly developed using the original first... 
ELEMENTS | PHYSICS, CONDENSED MATTER | ALLOYS | SURFACE FREE-ENERGIES | SILICON
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 04/2009, Volume 113, Issue 14, pp. 4538 - 4543
The SM6, SM8, and SMD quantum mechanical aqueous continuum solvation models are applied to predict free energies of aqueous solvation for 61 molecules in the... 
HYDRATION FREE-ENERGIES | AROMATIC-HYDROCARBONS | WATER CLUSTERS | THEORETICAL METHODS | LIQUID INTERFACES | POLARIZABLE CONTINUUM MODEL | BIOMOLECULAR SYSTEMS | CHEMISTRY, PHYSICAL | ION SOLVATION | AQUEOUS-SOLUTION | SOLUBILITY | Quantum theory | Solvation | Research
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2013, Volume 9, Issue 4, pp. 2126 - 2136
Implicit methods for modeling protein electrostatics require dielectric properties of the system to be known, in particular, the value of the dielectric... 
CYTOCHROME-C | PK(A) VALUES | POISSON-BOLTZMANN | STABILITY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | RELAXATION | FREE-ENERGIES | RESIDUES | SOLVENT | WATER | PREDICTION
Journal Article
Physical Review Letters, ISSN 0031-9007, 06/2014, Volume 112, Issue 24, p. 240602
Metadynamics is a versatile and capable enhanced sampling method for the computational study of soft matter materials and biomolecular systems. However, over a... 
ENSEMBLE | STATES | PHASE | FORCE | PHYSICS, MULTIDISCIPLINARY | BIAS | RANDOM-WALK | ALGORITHM | FREE-ENERGIES | MOLECULAR-DYNAMICS SIMULATIONS | EFFICIENT | Molecular Dynamics Simulation | Algorithms | Models, Statistical
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2014, Volume 10, Issue 11, pp. 5113 - 5124
Some frequently encountered deficiencies in all-atom molecular simulations, such as nonspecific proteinprotein interactions being too strong, and unfolded or... 
HYDRATION FREE-ENERGIES | SOLVATION FREE-ENERGIES | FOLDING SIMULATIONS | BETA-HAIRPIN | N-15 NMR RELAXATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | POLARIZABLE FORCE-FIELDS | CHEMISTRY, PHYSICAL | UNFOLDED PROTEINS | SIDE-CHAIN ANALOGS | MOLECULAR-DYNAMICS SIMULATIONS | VILLIN HEADPIECE SUBDOMAIN
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 07/2012, Volume 52, Issue 7, pp. 1757 - 1768
Journal Article
Chemical Reviews, ISSN 0009-2665, 08/2017, Volume 117, Issue 15, pp. 10319 - 10357
The booming field of molecular electronics has fostered a surge of computational research on electronic properties of organic molecular solids. In particular,... 
SELF-EXCHANGE REACTION | CRYSTAL-STRUCTURE PREDICTION | TRANSITION-METAL-COMPLEXES | SMALL ORGANIC-MOLECULES | REORGANIZATION FREE-ENERGIES | PHONON-LIMITED MOBILITY | KINETIC MONTE-CARLO | DENSITY-FUNCTIONAL THEORY | DYE-SEMICONDUCTOR SYSTEMS | CHEMISTRY, MULTIDISCIPLINARY | ELECTRON-TRANSFER REACTIONS
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2014, Volume 10, Issue 7, pp. 2632 - 2647
Free-energy calculations In the framework of classical molecular dynamics simulations are nowadays used in a wide range of research areas including solvation... 
HYDRATION FREE-ENERGIES | GROMOS FORCE-FIELD | THERMODYNAMIC INTEGRATION | SOLVATION FREE-ENERGIES | PROTEIN-LIGAND-BINDING | RELATIVE FREE-ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ATOMIC CHARGES | CHEMISTRY, PHYSICAL | MOLECULAR-DYNAMICS SIMULATIONS | AMINO-ACID-ANALOGS | PARAMETER SET
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 01/2019, Volume 150, Issue 4, p. 044701
In this study, we carried out molecular dynamics simulations of a cylindrical Lennard-Jones droplet on a flat and smooth solid surface and showed that Young's... 
FLUID | CONTACT-ANGLE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | TENSION | FREE-ENERGIES | MOLECULAR-DYNAMICS SIMULATION
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 12/2012, Volume 52, Issue 12, pp. 3155 - 3168
Journal Article
JOURNAL OF MEDICINAL CHEMISTRY, ISSN 0022-2623, 05/2013, Volume 56, Issue 9, pp. 3557 - 3567
a-Conotoxin Vc1.1 specifically and potently inhibits the nicotinic acetylcholine receptor subtype alpha 9 alpha 10 (alpha 9 alpha 10 nAChR) and is a potential... 
COMPLEX | CHEMISTRY, MEDICINAL | DIFFERENTIAL SENSITIVITY | RAT | CRYSTAL-STRUCTURE | STOICHIOMETRY | CHANNELS | FREE-ENERGIES | ANTAGONISTS | SOLVENT | REVEALS
Journal Article