Defined-Sector Explicit Solvent in Continuum Cluster Model for Computational Prediction of pKa: Consideration of Secondary Functionality and Higher Degree of Solvation-Reference-Cited by-同舟云学术

Defined-Sector Explicit Solvent in Continuum Cluster Model for Computational Prediction of pKa: Consideration of Secondary Functionality and Higher Degree of Solvation

Published:2013-01-24 Issue:2 Volume:9 Page:1027-1035
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Abramson Rebecca A.¹,Baldridge Kim K.¹

Affiliation:

1. University of Zürich, OCI, Winterthurerstrasse 190, Zürich CH-8057, Switzerland

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct300934q

Reference37 articles.

1. Avoiding gas-phase calculations in theoretical pK a predictions

2. Density functional theoretical study of pK a of RCOOH (RH, CH3 , and C2 H5 ) using the combination of the extended clusters-continuum model

3. Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete–Continuum Solvation Models

4. First Principles pKa Calculations on Carboxylic Acids Using the SMD Solvation Model: Effect of Thermodynamic Cycle, Model Chemistry, and Explicit Solvent Molecules

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