Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model.
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Recent Progress in Treating Protein-Ligand Interactions with Quantum-Mechanical MethodsParameterization of an effective potential for protein-ligand binding from host-guest affinity data.The SAMPL4 host-guest blind prediction challenge: an overview.Large scale affinity calculations of cyclodextrin host-guest complexes: Understanding the role of reorganization in the molecular recognition process.Bridging Calorimetry and Simulation through Precise Calculations of Cucurbituril-Guest Binding Enthalpies.Binding enthalpy calculations for a neutral host-guest pair yield widely divergent salt effects across water models.On the Role of Dewetting Transitions in Host-Guest Binding Free Energy Calculations.Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.The electrostatic response of water to neutral polar solutes: implications for continuum solvent modeling.Variational Implicit-Solvent Modeling of Host-Guest Binding: A Case Study on Cucurbit[7]uril|Variational Implicit Solvation with Poisson-Boltzmann Theory.LS-VISM: A software package for analysis of biomolecular solvation.Enhanced semiempirical QM methods for biomolecular interactions.Quantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches.Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge.Stochastic level-set variational implicit-solvent approach to solute-solvent interfacial fluctuations.Blind prediction of SAMPL4 cucurbit[7]uril binding affinities with the mining minima method.Limiting assumptions in molecular modeling: electrostatics.Quantum Mechanics Approaches to Drug Research in the Era of Structural ChemogenomicsA third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H+.A QM protein-ligand investigation of antipsychotic drugs with the dopamine D2 Receptor (D2R).Recent Developments and Applications of the MMPBSA Method.A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]uril⋅Guest Binding Interactions.Structural Proof for the First Dianion of a Polychloride: Investigation of [Cl8 ](2.).The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein-ligand interactions and implicit COSMO solvation.Predicting accurate absolute binding energies in aqueous solution: thermodynamic considerations for electronic structure methodsThe Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design
P2860
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P2860
Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model.
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2012 nî lūn-bûn
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2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
2012年论文
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2012年论文
@zh-cn
name
Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model.
@ast
Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model.
@en
type
label
Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model.
@ast
Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model.
@en
prefLabel
Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model.
@ast
Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model.
@en
P2860
P356
P1476
Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model.
@en
P2093
Hari S Muddana
Michael K Gilson
P2860
P304
P356
10.1021/CT3002738
P577
2012-05-11T00:00:00Z