Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model (Q36042731)

11 August 2017

Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model (English)

1 reference

11 August 2017

Hari S Muddana

1

1 reference

PMC publication ID

3378313

11 August 2017

Michael K Gilson

series ordinal

2

1 reference

11 August 2017

11 May 2012

1 reference

Journal of Chemical Theory and Computation

11 August 2017

1 reference

11 August 2017

8

1 reference

11 August 2017

6

1 reference

11 August 2017

2023-2033

1 reference

Blind prediction of host-guest binding affinities: a new SAMPL3 challenge.

11 August 2017

1 reference

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Prediction of SAMPL3 host-guest binding affinities: evaluating the accuracy of generalized force-fields

2 October 2017

1 reference

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Binding free energy calculation with QM/MM hybrid methods for Abl-Kinase inhibitor

2 October 2017

1 reference

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S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures.

2 October 2017

1 reference

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Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-ligand Complexes

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1 reference

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The energy computation paradox and ab initio protein folding

2 October 2017

1 reference

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New ultrahigh affinity host-guest complexes of cucurbit[7]uril with bicyclo[2.2.2]octane and adamantane guests: thermodynamic analysis and evaluation of M2 affinity calculations

2 October 2017

1 reference

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2 October 2017

1 reference

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X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water

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1 reference

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Small molecule hydration free energies in explicit solvent: An extensive test of fixed-charge atomistic simulations

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1 reference

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Theory of free energy and entropy in noncovalent binding

2 October 2017

1 reference

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1 reference

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1 reference

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Host-guest complexes with protein-ligand-like affinities: computational analysis and design

2 October 2017

1 reference

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1 reference

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1 reference

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Ligand configurational entropy and protein binding

2 October 2017

1 reference

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Calculation of protein-ligand binding affinities.

2 October 2017

1 reference

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The cucurbit[n]uril family: prime components for self-sorting systems.

2 October 2017

1 reference

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How well can simulation predict protein folding kinetics and thermodynamics?

2 October 2017

1 reference

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Enhancing the accuracy, the efficiency and the scope of free energy simulations

2 October 2017

1 reference

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Calculation of cyclodextrin binding affinities: energy, entropy, and implications for drug design

2 October 2017

1 reference

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2 October 2017

1 reference

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The many roles of computation in drug discovery

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1 reference

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The Cambridge Structural Database: a quarter of a million crystal structures and rising

2 October 2017

2 references

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2 October 2017

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A free energy analysis of nucleic acid base stacking in aqueous solution

23 September 2018

1 reference

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2 October 2017

1 reference

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Areas, volumes, packing and protein structure

2 October 2017

1 reference

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First Principles-Based Calculations of Free Energy of Binding: Application to Ligand Binding in a Self-Assembling Superstructure

2 October 2017

1 reference

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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.

11 July 2018

1 reference

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Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain

23 September 2018

1 reference

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Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors.

23 September 2018

1 reference

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Free energy, entropy, and induced fit in host-guest recognition: calculations with the second-generation mining minima algorithm

23 September 2018

1 reference

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LocalSCF method for semiempirical quantum-chemical calculation of ultralarge biomolecules

23 September 2018

1 reference

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

23 September 2018

1 reference

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A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

5 December 2018

1 reference

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A Reliable Docking/Scoring Scheme Based on the Semiempirical Quantum Mechanical PM6-DH2 Method Accurately Covering Dispersion and H-Bonding: HIV-1 Protease with 22 Ligands

5 December 2018

1 reference

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A density-functional model of the dispersion interaction

5 December 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22737045

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

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

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22737045

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1021/CT3002738

1 reference

11 August 2017

1 reference

PMC publication ID

3378313

11 August 2017

PubMed publication ID

22737045

1 reference

PMC publication ID

3378313