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

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

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

http://www.wikidata.org/entity/Q35031108

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Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources Role of substrate dynamics in protein prenylation reactions Stapled BH3 peptides against MCL-1: mechanism and design using atomistic simulations Bringing Clarity to the Prediction of Protein-Ligand Binding Free Energies via "Blurring"Metal Ion Modeling Using Classical Mechanics The energy computation paradox and ab initio protein folding Using quantum mechanical approaches to study biological systems Pairwise additivity of energy components in protein-ligand binding: the HIV II protease-Indinavir case.Polarizable Atomic Multipole-based Molecular Mechanics for Organic Molecules Model for the fast estimation of basis set superposition error in biomolecular systems Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm Automation of AMOEBA polarizable force field parameterization for small molecules Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model.An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital Method.The Effects of Computational Modeling Errors on the Estimation of Statistical Mechanical Variables.Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.Calculating the sensitivity and robustness of binding free energy calculations to force field parameters.Computer-aided Drug Design: Using Numbers to your Advantage.Exploring chemistry with the fragment molecular orbital method.Fragment-based error estimation in biomolecular modeling.Synthetic biology for the directed evolution of protein biocatalysts: navigating sequence space intelligently.Enhanced semiempirical QM methods for biomolecular interactions.S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures.Theoretical insight into the structural mechanism for the binding of vinblastine with tubulin.Quantum Mechanics Approaches to Drug Research in the Era of Structural Chemogenomics Appointing silver and bronze standards for noncovalent interactions: a comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction approaches.General van der Waals potential for common organic molecules.One Size Does Not Fit All: The Limits of Structure-Based Models in Drug Discovery.Current and emerging opportunities for molecular simulations in structure-based drug design.Efficient basis sets for non-covalent interactions in XDM-corrected density-functional theory.Prediction of trypsin/molecular fragment binding affinities by free energy decomposition and empirical scores.Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C.Dispersion-correcting potentials can significantly improve the bond dissociation enthalpies and noncovalent binding energies predicted by density-functional theory.The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions.Interplay between tetrel and triel bonds in RC6H4CN⋯MF3CN⋯BX3 complexes: A combined symmetry-adapted perturbation theory, Møller-Plesset, and quantum theory of atoms-in-molecules study.Hyperconjugative effects in π-hydrogen bonding: Theory and experiment.Open-shell pair interaction energy decomposition analysis (PIEDA): formulation and application to the hydrogen abstraction in tripeptides.Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: investigating the fundamental forces of DNA-intercalator interactions.Structural Basis and Mechanism of Chiral Benzedrine Molecules Interacting With Third Dopamine Receptor.Let's get honest about sampling.

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P2860

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

http://www.wikidata.org/entity/Q35031108

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2011 nî lūn-bûn

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2011 թուականի Մարտին հրատարակուած գիտական յօդուած

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2011 թվականի մարտին հրատարակված գիտական հոդված

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Bing Wang

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Kenneth M Merz

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P2860

Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry

Crystal structure at 1.9-A resolution of human immunodeficiency virus (HIV) II protease complexed with L-735,524, an orally bioavailable inhibitor of the HIV proteases

UCSF Chimera--a visualization system for exploratory research and analysis

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

Towards predictive ligand design with free-energy based computational methods?

Comparison of consensus scoring strategies for evaluating computational models of protein-ligand complexes

L-735,524: an orally bioavailable human immunodeficiency virus type 1 protease inhibitor

Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

Development and testing of a general amber force field

Asparagine and glutamine: using hydrogen atom contacts in the choice of side-chain amide orientation

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