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The Journal of Physical Chemistry A, ISSN 1089-5639, 01/2017, Volume 121, Issue 3, pp. 708 - 716
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 01/2013, Volume 138, Issue 3, p. 034106
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 09/2010, Volume 133, Issue 10, pp. 104107 - 104107-7
An accurate description of dispersion interactions is required for reliable theoretical studies of many noncovalent complexes. This can be obtained with the... 
OPTIMIZED VIRTUAL ORBITALS | CORRELATION-ENERGY EXTRAPOLATION | CONFIGURATION-INTERACTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | INCORPORATING LIMITED TRIPLE | CORRELATED CALCULATIONS | CHEMISTRY, PHYSICAL | BASIS-SETS | DENSITY-FUNCTIONAL THEORY | STACKING ENERGIES | QUANTUM-THEORY | VAN-DER-WAALS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2008, Volume 128, Issue 16, p. 164101
The frozen natural orbital (FNO) coupled-cluster method increases the speed of coupled-cluster (CC) calculations by an order of magnitude with no consequential... 
BODY PERTURBATION-THEORY | ANO BASIS-SETS | OPTIMIZED VIRTUAL ORBITALS | GROUND-STATE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | AB-INITIO CALCULATIONS | ANALYTIC ENERGY DERIVATIVES | MOLECULAR WAVE-FUNCTIONS | LEVEL CORRELATED CALCULATIONS | SHELL HARTREE-FOCK | ELECTRON CORRELATION
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2011, Volume 134, Issue 12, pp. 124111 - 124111-18
We discuss several techniques which have the potential to decrease the computational expenses of high-order coupled-cluster (CC) methods with a reasonable loss... 
SINGLE-REFERENCE FORMALISM | FULL CCSDT MODEL | OPTIMIZED VIRTUAL ORBITALS | CONFIGURATION-INTERACTION | AB-INITIO THERMOCHEMISTRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | LEVEL CORRELATED CALCULATIONS | QUADRUPLE EXCITATIONS | CHOLESKY DECOMPOSITIONS | ELECTRON CORRELATION | NATURAL ORBITALS
Journal Article
Journal of Biomolecular Structure and Dynamics, ISSN 0739-1102, 01/2019, Volume 37, Issue 2, pp. 394 - 410
Lymphatic filariasis is a debilitating vector borne parasitic disease that infects human lymphatic system by nematode Brugia malayi. Currently available... 
molecular dynamics simulations | HOMO, Highest Occupied Molecular Orbital | SP, Standard Precision | ADMET, Absorption, Distribution, Metabolism, Excretion and Toxicity | OPLS-AA, Optimised Potential for Liquid Simulation All Atom | Glide, Grid-based ligand docking with energetic | NVT, Number of particles, Volume and Temperature | BlastP, Basic Local Alignment Search Tool | GRAVY, Grand Average of Hydropathicity | Rg, Radius of gyration | MM-GBSA, Molecular Mechanics, The Generalized Born Model and Solvent Accessibility | ASDase, aspartate semialdehyde dehydrogenase | structure-based virtual screening | WHO, World Health Organization | GROMACS, Groingen Machine for Chemical Simulations | DFT, Density Functional Theory | LUMO, Lowest Unoccupied Molecular Orbital | SPC, Simple Point Charge | HTVS, High Throughput Virtual Screening | ADLA, Acute Dermato-Lymphangio-Adenitis | PME, Particle-Mesh Ewald | XP, Extra Precision | lymphatic filariasis | MD, Molecular Dynamics | RMSF, Root Mean Square Fluctuation | density functional theory | NPT, Number of particles, Pressure and Temperature | PDB, Brookhaven Protein Databank | aspartate semialdehyde dehydrogenase | pI, iso-electric point | RMSD, Root Mean Square Deviation | Number of particles | OPLS-AA | TARGET | Optimised Potential for Liquid Simulation All Atom | High Throughput Virtual Screening | SPC | Radius of gyration | Excretion and Toxicity | Basic Local Alignment Search Tool | ADMET | GROMACS | NVT | Volume and Temperature | DFT | The Generalized Born Model and Solvent Accessibility | Glide | WHO | World Health Organization | BIOCHEMISTRY & MOLECULAR BIOLOGY | Metabolism | Lowest Unoccupied Molecular Orbital | Acute Dermato-Lymphangio-Adenitis | Root Mean Square Deviation | Root Mean Square Fluctuation | MM-GBSA | THERMUS-THERMOPHILUS HB8 | Distribution | Brookhaven Protein Databank | Molecular Mechanics | Particle-Mesh Ewald | Molecular Dynamics | ADLA | BlastP | HOMO | LUMO | Grand Average of Hydropathicity | Groingen Machine for Chemical Simulations | PDB | Absorption | NPT | RMSF | PME | RMSD | HTVS | Pressure and Temperature | MICROORGANISMS | BIOPHYSICS | GRAVY | iso-electric point | Highest Occupied Molecular Orbital | Simple Point Charge | Extra Precision | ASDase | Grid-based ligand docking with energetic | Standard Precision
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2011, Volume 134, Issue 5, pp. 054118 - 054118-12
A new approximation for post-Hartree-Fock (HF) methods is presented applying tensor decomposition techniques in the canonical product tensor format. In this... 
PAIR NATURAL ORBITALS | SINGULAR-VALUE DECOMPOSITION | OPTIMIZED VIRTUAL ORBITALS | MANY-BODY PERTURBATION | PLESSET PERTURBATION-THEORY | GEOMETRIC NEWTON METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PARALLEL FACTOR-ANALYSIS | LEVEL CORRELATED CALCULATIONS | COUPLED-CLUSTER THEORY | ELECTRON CORRELATION
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 01/2020, Volume 16, Issue 1, pp. 453 - 467
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 06/2013, Volume 9, Issue 6, pp. 2687 - 2696
We present an algorithm for coupled-cluster through perturbative triples [CCSD(T)] based on a 4-dressed Hamiltonian and the use of density fitting (DF) or... 
SPACE | AUXILIARY BASIS-SETS | OPTIMIZED VIRTUAL ORBITALS | PLESSET PERTURBATION-THEORY | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATED CALCULATIONS | IMPLEMENTATION | SINGLES | CHEMISTRY, PHYSICAL | APPROXIMATE INTEGRALS | MP2
Journal Article
Journal of Biomolecular Structure and Dynamics, ISSN 0739-1102, 12/2018, Volume 36, Issue 16, pp. 4303 - 4319
p300/CBP Associated Factor (PCAF) bromodomain (BRD), a lysine acetyltransferases, has emerged as a promising drug target as its dysfunction is linked to onset... 
molecular dynamics simulation | ADME; Adsorption distribution metabolism and excretion | SGB; Surface generalized born | vdW; van der Waals | FPF; False positive fractions | PCAF; p300/CBP associated factor | PCAF bromodomain | TPF; True positive fractions | SPE; Single-point energy calculation | XP; Extra precision | LUMO; Lowest unoccupied molecular orbital | OPLS; Optimized potentials for liquid simulations | MESP; Molecular electrostatic potential | E-pharmacophore | HAT; Histone acetyltransferase | HIV; Human immunodeficiency virus | BEDROC; Boltzmann-enhanced discrimination of receiver operating characteristic | DFT; Density functional theory | Lysine acetyltransferase | SP; Standard precision | IFD; Induced fit docking | SBVS; Structure-based virtual screening | GB/SA; Generalized-born/surface area | NUT; Nuclear protein in testis | RESPA; Reference system propagator algorithm | density functional theory | HOMO; Highest occupied molecular orbital | ROC; Receiver operating characteristic | BET; Bromo- and extra-terminal domain | PBC; Periodic boundary condition | PME; Particle mesh Ewald | AIDS; Acquired immune deficiency syndrome | EF; Enrichment factor | BRD; Bromodomain | HTVS; High throughput virtual screening | P300/CBP-ASSOCIATED FACTOR | ELECTRONIC FEATURE ANALYSIS | COACTIVATOR | SERIES | RECOGNITION | BIOCHEMISTRY & MOLECULAR BIOLOGY | DISCOVERY | BIOPHYSICS | STRUCTURAL BASIS | HIV-1 TAT | INHIBITORS | BINDING
Journal Article