Prediction of pKa Using DFT: the Nicotianamine Polyacid Example-Reference-Cited by-同舟云学术

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Prediction of pKa Using DFT: the Nicotianamine Polyacid Example

Published:2016-10-28 Issue:11 Volume:12 Page:5493-5500
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Giard Aude¹,Filhol Jean-Sébastien²,Jolibois Franck³,Cavelier Florine⁴,Berthomieu Dorothée¹

Affiliation:

1. Institut Charles Gerhardt, MACS, UMR 5253 CNRS-ENSCM-UM, 8, rue de l’Ecole Normale, 34296 Montpellier cedex 5, France

2. Institut Charles Gerhardt, CTMM, UMR 5253 CNRS-ENSCM-UM, Place Eugène Bataillon, 34296 Montpellier cedex 5, France

3. LPCNO, UMR 5215 CNRS-INSA-UPS, 135 avenue de Rangueil 31077 Toulouse Cedex 4, France

4. Institut des Biomolécules Max Mousseron UMR 5247, CNRS -ENSCM-UM Place Eugène Bataillon, 34095 Montpellier cedex 5, France

Funder

Association Instituts Carnot

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00404

Reference42 articles.

1. Multiple-site titration curves of proteins: an analysis of exact and approximate methods for their calculation

2. Measurement of histidine pKa values and tautomer populations in invisible protein states

3. pH-Dependent Transient Conformational States Control Optical Properties in Cyan Fluorescent Protein

4. Setting an Upper Limit on the Myoglobin Iron(IV)Hydroxide pKa: Insight into Axial Ligand Tuning in Heme Protein Catalysis

5. Role of the Active Site Guanine in the glmS Ribozyme Self-Cleavage Mechanism: Quantum Mechanical/Molecular Mechanical Free Energy Simulations

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