(Q89690113)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:32052350%20AND%20SRC:MED&resulttype=core&format=json

7 April 2020

title

Standard state free energies, not pKas, are ideal for describing small molecule protonation and tautomeric states (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:32052350%20AND%20SRC:MED&resulttype=core&format=json

7 April 2020

author name string

Taichi Murakami

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:32052350%20AND%20SRC:MED&resulttype=core&format=json

7 April 2020

Ariën S Rustenburg

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:32052350%20AND%20SRC:MED&resulttype=core&format=json

7 April 2020

Mehtap Işık

series ordinal

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:32052350%20AND%20SRC:MED&resulttype=core&format=json

7 April 2020

publication date

12 February 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:32052350%20AND%20SRC:MED&resulttype=core&format=json

Journal of Computer - Aided Molecular Design

7 April 2020

language of work or name

English

0 references

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:32052350%20AND%20SRC:MED&resulttype=core&format=json

describes a project that uses

7 April 2020

Jupyter notebook file

1 reference

Are acidic and basic groups in buried proteins predicted to be ionized?

PubMed Central

cites work

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

1 reference

12 December 2020

Let's not forget tautomers

1 reference

12 December 2020

Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution.

1 reference

12 December 2020

Progress in the prediction of pKa values in proteins

1 reference

12 December 2020

The pKa Cooperative: A collaborative effort to advance structure‐based calculations of pKa values and electrostatic effects in proteins

1 reference

12 December 2020

Who cares for the protons?

1 reference

12 December 2020

Constant pH Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and Validation

1 reference

12 December 2020

Recent development and application of constant pH molecular dynamics

1 reference

12 December 2020

Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico pKa Prediction

1 reference

12 December 2020

Constant-pH Hybrid Nonequilibrium Molecular Dynamics–Monte Carlo Simulation Method

1 reference

12 December 2020

Continuum Electrostatics Approaches to Calculating pKas and Ems in Proteins

1 reference

12 December 2020

Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections

1 reference

12 December 2020

The SAMPL6 challenge on predicting aqueous pKa values from EC-RISM theory

1 reference

12 December 2020

SAMPL6: calculation of macroscopic pKa values from ab initio quantum mechanical free energies

1 reference

12 December 2020

Absolute and relative pKa predictions via a DFT approach applied to the SAMPL6 blind challenge

1 reference

12 December 2020

Reservoir pH replica exchange

1 reference

12 December 2020

High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge

1 reference

12 December 2020

An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge

1 reference

12 December 2020

SAMPL6 challenge results from [Formula: see text] predictions based on a general Gaussian process model

1 reference

12 December 2020

pK measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments

1 reference

12 December 2020

pKa calculations for tautomerizable and conformationally flexible molecules: partition function vs. state transition approach

1 reference

12 December 2020

10.1007/S10822-020-00280-7

Identifiers

DOI

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:32052350%20AND%20SRC:MED&resulttype=core&format=json

journals/jcamd/GunnerMRIC20

7 April 2020

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

PMC publication ID

7556740

0 references

1 reference