BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge.
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Asynchronous Replica Exchange Software for Grid and Heterogeneous ComputingComputational methods in drug discovery.Parameterization of an effective potential for protein-ligand binding from host-guest affinity data.Free Energy-Based Virtual Screening and Optimization of RNase H Inhibitors of HIV-1 Reverse Transcriptase.The aqueous supramolecular chemistry of cucurbit[n]urils, pillar[n]arenes and deep-cavity cavitands.Large scale free energy calculations for blind predictions of protein-ligand binding: the D3R Grand Challenge 2015.A unique binding mode of the eukaryotic translation initiation factor 4E for guiding the design of novel peptide inhibitors.Absolute binding free energies for octa-acids and guests in SAMPL5 : Evaluating binding free energies for octa-acid and guest complexes in the SAMPL5 blind challenge.Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge.A combined treatment of hydration and dynamical effects for the modeling of host-guest binding thermodynamics: the SAMPL5 blinded challenge.
P2860
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P2860
BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge.
description
2015 nî lūn-bûn
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2015年の論文
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2015年論文
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2015年論文
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2015年論文
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2015年論文
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2015年論文
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2015年论文
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2015年论文
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2015年论文
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name
BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge.
@ast
BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge.
@en
type
label
BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge.
@ast
BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge.
@en
prefLabel
BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge.
@ast
BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge.
@en
P2093
P2860
P1476
BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge
@en
P2093
Haoyuan Chen
Malathi Kalyanikar
Manasi Pethe
Michael Fitzgerald
Ronald M Levy
P2860
P2888
P304
P356
10.1007/S10822-014-9795-2
P577
2015-03-01T00:00:00Z