Binding of cyclic carboxylates to octa-acid deep-cavity cavitand.
about
From steroids to aqueous supramolecular chemistry: an autobiographical career reviewLessons learned from comparing molecular dynamics engines on the SAMPL5 dataset.ITC and NMR Analysis of the Encapsulation of Fatty Acids within a Water-Soluble Cavitand and its Dimeric Capsule.The SAMPL4 host-guest blind prediction challenge: an overview.BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge.Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level.Resolving the problem of trapped water in binding cavities: prediction of host-guest binding free energies in the SAMPL5 challenge by funnel metadynamics.SAMPL4 & DOCK3.7: lessons for automated docking procedures.Molecular containers assembled through the hydrophobic effect.Limitations and extensions of the lock-and-key principle: differences between gas state, solution and solid state structures.Overview of the SAMPL5 host-guest challenge: Are we doing better?On the fly estimation of host-guest binding free energies using the movable type method: participation in the SAMPL5 blind challenge.Predicting Binding Free Energies: Frontiers and Benchmarks.The SAMPL5 host-guest challenge: computing binding free energies and enthalpies from explicit solvent simulations by the attach-pull-release (APR) method.Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge.Binding of carboxylate and trimethylammonium salts to octa-acid and TEMOA deep-cavity cavitands.Tuning the Binding Dynamics of a Guest-Octaacid Capsule through Noncovalent Anchoring.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.A combined treatment of hydration and dynamical effects for the modeling of host-guest binding thermodynamics: the SAMPL5 blinded challenge.
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P2860
Binding of cyclic carboxylates to octa-acid deep-cavity cavitand.
description
2013 nî lūn-bûn
@nan
2013 թուականի Նոյեմբերին հրատարակուած գիտական յօդուած
@hyw
2013 թվականի նոյեմբերին հրատարակված գիտական հոդված
@hy
2013年の論文
@ja
2013年論文
@yue
2013年論文
@zh-hant
2013年論文
@zh-hk
2013年論文
@zh-mo
2013年論文
@zh-tw
2013年论文
@wuu
name
Binding of cyclic carboxylates to octa-acid deep-cavity cavitand.
@ast
Binding of cyclic carboxylates to octa-acid deep-cavity cavitand.
@en
type
label
Binding of cyclic carboxylates to octa-acid deep-cavity cavitand.
@ast
Binding of cyclic carboxylates to octa-acid deep-cavity cavitand.
@en
prefLabel
Binding of cyclic carboxylates to octa-acid deep-cavity cavitand.
@ast
Binding of cyclic carboxylates to octa-acid deep-cavity cavitand.
@en
P2860
P1476
Binding of cyclic carboxylates to octa-acid deep-cavity cavitand.
@en
P2093
Bruce C Gibb
Corinne L D Gibb
P2860
P2888
P304
P356
10.1007/S10822-013-9690-2
P577
2013-11-12T00:00:00Z