S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures.
about
Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error SourcesA machine learning correction for DFT non-covalent interactions based on the S22, S66 and X40 benchmark databasesToward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?The Harvard organic photovoltaic datasetDLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes.Development of polarizable models for molecular mechanical calculations. 4. van der Waals parametrization.Extensions and applications of the A24 data set of accurate interaction energies.Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis.Failure processes in embedded monolayer graphene under axial compression.Recent advances toward a general purpose linear-scaling quantum force fieldBlind prediction of host-guest binding affinities: a new SAMPL3 challenge.Quantum chemistry structures and properties of 134 kilo molecules.Pressure-imposed changes of benzoic acid crystals.Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH2F2)2 and (SO2)2.Binding energies of the π-stacked anisole dimer: new molecular beam-laser spectroscopy experiments and CCSD(T) calculations.United polarizable multipole water model for molecular mechanics simulationFast, accurate evaluation of exact exchange: The occ-RI-K algorithmCalculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model.General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field.Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers.Collective many-body van der Waals interactions in molecular systems.An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital Method.Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: dispersion, induction, and basis set superposition errorOptimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters.Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupolesAccuracy issues involved in modeling in vivo protein structures using PM7.Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.The accuracy of quantum chemical methods for large noncovalent complexes.A method for predicting individual residue contributions to enzyme specificity and binding-site energies, and its application to MTH1.Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions.A Comparative Study of Transferable Aspherical Pseudoatom Databank and Classical Force Fields for Predicting Electrostatic Interactions in Molecular Dimers.Assessments of semilocal density functionals and corrections for carbon dioxide adsorption on metal-organic frameworks.SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals.SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals.Dispersion Interactions and the Stability of Amine Dimers.van der Waals dispersion interactions in molecular materials: beyond pairwise additivity.Toward the rational design of macrolide antibiotics to combat resistance.Quantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches.Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties.Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters.
P2860
Q26745713-DE4F9163-04C0-4270-9D3B-A320F083269DQ27902307-3E65944F-9587-41FD-ABAE-0E56FC6DB829Q28276202-A9AC5C9B-F630-42AA-B040-01E8DB6CF44DQ28828887-7182AA40-73EA-4889-A957-E4308AAC32EAQ30100997-0FC6844A-5E89-48FD-B46A-BF0891AEF538Q30417026-D0DB3FE4-CDCA-426D-B5C4-988A99F51307Q30978371-7C7CD4AB-188B-4DED-8577-73D6E09373CFQ33722335-4EBBF960-94A5-485D-97A5-EF2E04B2D42FQ33741755-EA9E6822-15A7-4C21-8A54-BFF3259E7855Q34193981-42894096-4BC6-4997-9A20-4DBC0805A316Q34257034-848F3F50-1442-4D14-8A9C-24C526903418Q35066538-C263B04F-E2CF-4150-9790-CAB132B3D766Q35171443-57A5EF39-A8D8-4773-9CBC-2691E5952B00Q35549559-01B1595D-CFF7-4171-BD96-8859936FA01FQ35573841-0431AD79-77AF-4F23-A76B-E775219D2602Q35842268-D15A01C8-8ADD-47DE-B043-59F602CFA9C7Q35862889-BB40C5E0-21AF-48DB-9488-BC6D8CD8267AQ36042731-DED2E40E-9A0C-4486-B4CA-6874E763A849Q36060770-41486925-69F8-486E-9043-6AF3B159C68DQ36181582-C7C01BC5-8EB9-4542-90FE-1639EAA185BCQ36236259-C4AECD3F-76D6-4462-A30F-168B5CAA7B09Q36290645-028BBCBF-23A2-49BC-9AD7-464CEB6FEF5FQ36335358-D9C6610E-0C06-4273-9174-2FFB0285FECDQ36508381-C4669323-9FB4-4E05-BCBC-D67D06038DC5Q36514303-DCC211E9-C98F-4599-A927-DA9EAC9DC920Q36554207-38EC3FAB-931F-4DC6-B566-CF269EEC984BQ36903666-9471EE19-A305-429E-B8EE-56AC320C70A2Q37211864-950F81E6-0491-4A58-A529-5F74C65D8CACQ37318187-65A94D2E-1D67-424C-915F-7AA7DF0F2085Q37701693-0855C7C3-677B-4B86-8968-43D3FB690B76Q37701700-A6604EB6-E9C7-4D1F-9193-BB25A08AD6F4Q38244244-1DA8A209-3790-4A3B-9AAC-2116BA606589Q38370931-F028C2E7-6380-48D3-A1FA-E0A7B428456DQ38381286-3251E1AD-E97E-4C3F-A25E-BCF1D059C9E6Q38631348-1B4D0D44-D12C-481C-8FFC-BC1153D4E363Q38652551-517DAD1F-65D5-45F0-A615-5A426DAE5742Q38728783-AF7754B0-DFB0-4186-8BE6-162B9473A132Q38732677-75FDE582-4EA5-4AAF-98F0-B433D3258359Q38893545-54801537-8125-40E1-BCB0-DAF80CA8E0ACQ38893570-C2D5469D-2FB3-45D0-8036-96550F0C720A
P2860
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures.
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
2011年论文
@zh
2011年论文
@zh-cn
name
S66: A Well-balanced Database ...... nt to Biomolecular Structures.
@en
S66: A Well-balanced Database ...... nt to Biomolecular Structures.
@nl
type
label
S66: A Well-balanced Database ...... nt to Biomolecular Structures.
@en
S66: A Well-balanced Database ...... nt to Biomolecular Structures.
@nl
prefLabel
S66: A Well-balanced Database ...... nt to Biomolecular Structures.
@en
S66: A Well-balanced Database ...... nt to Biomolecular Structures.
@nl
P2860
P356
P1476
S66: A Well-balanced Database ...... ant to Biomolecular Structures
@en
P2093
Kevin E Riley
P2860
P304
P356
10.1021/CT2002946
P577
2011-07-01T00:00:00Z