Exploring Strong Interactions in Proteins with Quantum Chemistry and Examples of Their Applications in Drug Design (Q28547761)

April 2022 Public Data File from Crossref

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Structure and mechanism of the M2 proton channel of influenza A virus

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Protein-Folding Dynamics: Overview of Molecular Simulation Techniques

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Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory

19 March 2017

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Cation-pi interactions in ligand recognition by serotonergic (5-HT3A) and nicotinic acetylcholine receptors: the anomalous binding properties of nicotine

19 March 2017

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A DNA damage-induced p53 serine 392 kinase complex contains CK2, hSpt16, and SSRP1

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Cation-pi interactions in chemistry and biology: a new view of benzene, Phe, Tyr, and Trp

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Protein-DNA recognition

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pH-induced denaturation of proteins: a single salt bridge contributes 3-5 kcal/mol to the free energy of folding of T4 lysozyme

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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Salt-bridge energetics in halophilic proteins

7 April 2017

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Protein recognition and selection through conformational and mutually induced fit.

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Role of key salt bridges in thermostability of G. thermodenitrificans EstGtA2: distinctive patterns within the new bacterial lipolytic enzyme subfamily XIII.2 [corrected]

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The multiple roles of histidine in protein interactions

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Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: dispersion, induction, and basis set superposition error

29 September 2017

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Importance of electrostatic interactions in the association of intrinsically disordered histone chaperone Chz1 and histone H2A.Z-H2B.

29 September 2017

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Resistance mutations define specific antiviral effects for inhibitors of the hepatitis C virus p7 ion channel

29 September 2017

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Direct assessment of interresidue forces in Watson-Crick base pairs using theoretical compliance constants

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Characterization and Prediction of Protein Interfaces to Infer Protein-Protein Interaction Networks

21 January 2018

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Theoretical derivation of heuristic molecular lipophilicity potential: a quantum chemical description for molecular solvation

21 January 2018

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Cation-pi interactions in protein-protein interfaces

21 January 2018

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Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics study

21 January 2018

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A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples

21 January 2018

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Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

21 January 2018

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Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

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21 January 2018

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A critical note on density functional theory studies on rare-gas dimers

21 January 2018

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Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules?

21 January 2018

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Empirical Correction to Molecular Interaction Energies in Density Functional Theory (DFT) for Methane Hydrate Simulation

21 January 2018

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Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules

21 January 2018

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Empirical formulation and parameterization of cation–π interactions for protein modeling

21 January 2018

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Structure-based and multiple potential three-dimensional quantitative structure-activity relationship (SB-MP-3D-QSAR) for inhibitor design

21 January 2018

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Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model

21 January 2018

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Analytical second derivatives of the free energy in solution by polarizable continuum models

21 January 2018

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Erratum to: Improving the study of proton transfers between amino acid side chains in solution: choosing appropriate DFT functionals and avoiding hidden pitfalls

21 January 2018

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Energies and physicochemical properties of cation–π interactions in biological structures

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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Amino acid variations in hepatitis C virus p7 and sensitivity to antiviral combination therapy with amantadine in chronic hepatitis C.

21 January 2018

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Free Energy Calculations on the Two Drug Binding Sites in the M2 Proton Channel

27 November 2018

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inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Analysis of amino acid indices and mutation matrices for sequence comparison and structure prediction of proteins

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PubMed

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