On the fly estimation of host-guest binding free energies using the movable type method: participation in the SAMPL5 blind challenge (Q38971591)

8 September 2017

title

On the fly estimation of host-guest binding free energies using the movable type method: participation in the SAMPL5 blind challenge (English)

1 reference

8 September 2017

Nupur Bansal

1

0 references

Zheng Zheng

object named as

Zheng Zheng

series ordinal

2

0 references

author name string

David S Cerutti

series ordinal

3

1 reference

8 September 2017

Kenneth M Merz

series ordinal

4

1 reference

8 September 2017

publication date

3 October 2016

1 reference

Journal of Computer - Aided Molecular Design

8 September 2017

published in

1 reference

8 September 2017

volume

31

1 reference

8 September 2017

issue

1

1 reference

8 September 2017

page(s)

47-60

1 reference

https://scigraph.springernature.com/pub.10.1007/s10822-016-9980-6

8 September 2017

exact match

0 references

cites work

The SAMPL2 blind prediction challenge: introduction and overview.

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

The SAMPL4 host-guest blind prediction challenge: an overview.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

Blind prediction of host-guest binding affinities: a new SAMPL3 challenge.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

Prediction of trypsin/molecular fragment binding affinities by free energy decomposition and empirical scores

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

Overview of the SAMPL5 host-guest challenge: Are we doing better?

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

Free energy, entropy, and induced fit in host-guest recognition: calculations with the second-generation mining minima algorithm

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

Calculation of cyclodextrin binding affinities: energy, entropy, and implications for drug design

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

Binding Affinities of Host–Guest, Protein–Ligand, and Protein–Transition‐State Complexes

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

The cucurbit[n]uril family: prime components for self-sorting systems.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

Acyclic cucurbit[n]uril-type molecular containers: influence of glycoluril oligomer length on their function as solubilizing agents.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

Acyclic cucurbit[n]uril-type molecular containers: influence of aromatic walls on their function as solubilizing excipients for insoluble drugs

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

Toxicology and drug delivery by cucurbit[n]uril type molecular containers

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

The cucurbit[n]uril family

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

On the Role of Dewetting Transitions in Host-Guest Binding Free Energy Calculations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

Deep-cavity cavitand octa acid as a hydrogen donor: photofunctionalization with nitrenes generated from azidoadamantanes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

Cavitand octa acid forms a nonpolar capsuleplex dependent on the molecular size and hydrophobicity of the guest

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

Binding of cyclic carboxylates to octa-acid deep-cavity cavitand

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

An improved synthesis of 'octa-acid' deep-cavity cavitand

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

Graphical analysis of pH-dependent properties of proteins predicted using PROPKA.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

Development of the knowledge-based and empirical combined scoring algorithm (KECSA) to score protein-ligand interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

Robust Locally Weighted Regression and Smoothing Scatterplots

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

LOWESS: A Program for Smoothing Scatterplots by Robust Locally Weighted Regression

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

Development and testing of a general amber force field

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

The missing term in effective pair potentials

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

KECSA-Movable Type Implicit Solvation Model (KMTISM).

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa Predictions

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-016-9980-6

A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview

21 January 2018

1 reference

12 December 2020

Epik: a software program for pK( a ) prediction and protonation state generation for drug-like molecules

1 reference

12 December 2020

SAMPL3: blinded prediction of host–guest binding affinities, hydration free energies, and trypsin inhibitors

1 reference

12 December 2020

Well-defined, organic nanoenvironments in water: the hydrophobic effect drives a capsular assembly

1 reference

12 December 2020

Nonmonotonic assembly of a deep-cavity cavitand

1 reference

12 December 2020

10.1007/S10822-016-9980-6

Identifiers

DOI

1 reference

journals/jcamd/BansalZCM17

8 September 2017

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference