Calculating pKa values for substituted phenols and hydration energies for other compounds with the first-order Fuzzy-Border continuum solvation model.

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Using polarizable POSSIM force field and fuzzy-border continuum solvent model to calculate pK(a) shifts of protein residues.

P2860

Q39245108-D68AB3C6-9E9B-4EC4-BA7C-D1A92EB5DAA5

P2860

Calculating pKa values for substituted phenols and hydration energies for other compounds with the first-order Fuzzy-Border continuum solvation model.

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http://www.wikidata.org/entity/Q36320002

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2012 nî lūn-bûn

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2012年の論文

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2012年学术文章

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2012年学术文章

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2012年学术文章

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2012年学术文章

@zh-my

2012年学术文章

@zh-sg

2012年學術文章

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2012年學術文章

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2012年學術文章

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name

Calculating pKa values for sub ...... der continuum solvation model.

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Calculating pKa values for sub ...... der continuum solvation model.

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type

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label

Calculating pKa values for sub ...... der continuum solvation model.

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Calculating pKa values for sub ...... der continuum solvation model.

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Calculating pKa values for sub ...... der continuum solvation model.

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Calculating pKa values for sub ...... der continuum solvation model.

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P1476

Calculating pKa values for sub ...... der continuum solvation model.

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P2093

George A Kaminski

http://www.w3.org/2001/XMLSchema#string

Ity Sharma

http://www.w3.org/2001/XMLSchema#string

P2860

Polarizable Simulations with Second order Interaction Model - force field and software for fast polarizable calculations: Parameters for small model systems and free energy calculations

Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.

Polarizable Simulations with Second order Interaction Model (POSSIM) force field: Developing parameters for alanine peptides and protein backbone.

Importance of electrostatic polarizability in calculating cysteine acidity constants and copper(I) binding energy of Bacillus subtilis CopZ.

Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillator.

Absolute pK(a) determinations for substituted phenols.

A computationally inexpensive modification of the point dipole electrostatic polarization model for molecular simulations.

The SGB/NP hydration free energy model based on the surface generalized born solvent reaction field and novel nonpolar hydration free energy estimators.

Electrostatic polarization is crucial for reproducing pKa shifts of carboxylic residues in Turkey ovomucoid third domain.

Accurate prediction of absolute acidity constants in water with a polarizable force field: substituted phenols, methanol, and imidazole.

P304

2388-2399

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scholarly article

P356

10.1002/JCC.23074

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P433

http://www.w3.org/2001/XMLSchema#string

P478

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2012-07-19T00:00:00Z

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P698

22815192

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P932

3472159

http://www.w3.org/2001/XMLSchema#string

Calculating pKa values for substituted phenols and hydration energies for other compounds with the first-order Fuzzy-Border continuum solvation model.

about

P2860

P2860

Calculating pKa values for substituted phenols and hydration energies for other compounds with the first-order Fuzzy-Border continuum solvation model.

description

name

type

label

prefLabel

P1433

P1476

P2093

P2860

P304

P31

P356

P433

P478

P577

P698

P932

P356

P1433

P1476

P2093

P2860

P304

P31

P356

P433

P478

P577

P698

P932