Standard state free energies, not pK<sub>a</sub>s, are ideal for describing small molecule protonation and tautomeric states.

Gunner, M R; Murakami, Taichi; Rustenburg, Ariën S; Isik, Mehtap; Chodera, John D

Standard state free energies, not pK_as, are ideal for describing small molecule protonation and tautomeric states.

Gunner, M R; Murakami, Taichi; Rustenburg, Ariën S; Isik, Mehtap; Chodera, John D.

Afiliación

Gunner MR; Department of Physics City College of New York, New York, NY, 10031, USA. mguner@ccny.cuny.edu.
Murakami T; Department of Physics City College of New York, New York, NY, 10031, USA.
Rustenburg AS; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY, 10065, USA.
Isik M; Graduate Program in Physiology, Biophysics and Systems Biology, Weill Cornell Medical College, New York, NY, 10065, USA.
Chodera JD; Tri-Institutional Training Program in Computational Biology and Medicine, New York, NY, 10065, USA.

J Comput Aided Mol Des ; 34(5): 561-573, 2020 05.

Article en En | MEDLINE | ID: mdl-32052350

Asunto(s)

Protones; Termodinámica; Agua/química; Entropía; Concentración de Iones de Hidrógeno; Modelos Químicos

Palabras clave

Multiprotic; Protonation state; SAMPL6; Tautomer; pH titration; pKa

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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Protones / Termodinámica / Agua Tipo de estudio: Clinical_trials / Prognostic_studies Idioma: En Revista: J Comput Aided Mol Des Asunto de la revista: BIOLOGIA MOLECULAR / ENGENHARIA BIOMEDICA Año: 2020 Tipo del documento: Article País de afiliación: Estados Unidos

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