The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions. (Q47448946)

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8 April 2020

title

The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions (English)

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8 April 2020

main subject

open data

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computational chemistry

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author

Lori A Burns

1

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8 April 2020

Zheng Zheng

3

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8 April 2020

John C Faver

2

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8 April 2020

Daniel G A Smith

5

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8 April 2020

David Sherrill

9

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8 April 2020

author name string

Michael S Marshall

4

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8 April 2020

Kenno Vanommeslaeghe

6

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8 April 2020

Alexander D MacKerell

7

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8 April 2020

Kenneth M Merz

8

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language of work or name

English

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publication date

1 October 2017

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Journal of Chemical Physics

8 April 2020

published in

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volume

147

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issue

16

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page(s)

161727

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How fast-folding proteins fold

8 April 2020

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Origin of attraction and directionality of the pi/pi interaction: model chemistry calculations of benzene dimer interaction

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Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set.

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Assessment of Empirical Models versus High-Accuracy Ab Initio Methods for Nucleobase Stacking: Evaluating the Importance of Charge Penetration.

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Large-Scale Quantitative Assessment of Binding Preferences in Protein-Nucleic Acid Complexes.

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Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions.

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ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

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Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory

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Comparison of multiple Amber force fields and development of improved protein backbone parameters

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Semianalytical treatment of solvation for molecular mechanics and dynamics

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The energy computation paradox and ab initio protein folding

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Appointing silver and bronze standards for noncovalent interactions: a comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction approaches.

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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

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21 January 2018

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Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

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Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections

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Semiempirical hybrid density functional with perturbative second-order correlation

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ωB97X-V: a 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

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Estimates of the ab initio limit for pi-pi interactions: the benzene dimer

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Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions.

21 January 2018

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Introduction: Noncovalent Interactions

21 January 2018

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Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries

21 January 2018

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A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods

21 January 2018

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Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions

21 January 2018

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Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

21 January 2018

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Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases

21 January 2018

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12 December 2020

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

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12 December 2020

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12 December 2020

Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions

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12 December 2020

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12 December 2020

Improved supermolecular second order Møller-Plesset intermolecular interaction energies using time-dependent density functional response theory

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12 December 2020

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12 December 2020

Identifiers

DOI

10.1063/1.5001028

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29096505%20AND%20SRC:MED&resulttype=core&format=json

8 April 2020

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8 April 2020

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