A universal approach for continuum solvent pK a calculations: are we there yet?
This paper reviews several p K a calculation strategies that are commonly used in aqueous
acidity predictions. Among those investigated were the direct or absolute method, the proton …
acidity predictions. Among those investigated were the direct or absolute method, the proton …
Computational Modeling and Simulation of CO2 Capture by Aqueous Amines
We review the literature on the use of computational methods to study the reactions between
carbon dioxide and aqueous organic amines used to capture CO2 prior to storage, reuse, or …
carbon dioxide and aqueous organic amines used to capture CO2 prior to storage, reuse, or …
Single-ion solvation free energies and the normal hydrogen electrode potential in methanol, acetonitrile, and dimethyl sulfoxide
CP Kelly, CJ Cramer, DG Truhlar - The Journal of Physical …, 2007 - ACS Publications
The division of thermodynamic solvation free energies of electrolytes into contributions from
individual ionic constituents is conventionally accomplished by using the single-ion …
individual ionic constituents is conventionally accomplished by using the single-ion …
Absolute pKa Determinations for Substituted Phenols
The CBS-QB3 method was used to calculate the gas-phase free energy difference between
20 phenols and their respective anions, and the CPCM continuum solvation method was …
20 phenols and their respective anions, and the CPCM continuum solvation method was …
Accurate pKa Calculations for Carboxylic Acids Using Complete Basis Set and Gaussian-n Models Combined with CPCM Continuum Solvation Methods
MD Liptak, GC Shields - Journal of the American Chemical …, 2001 - ACS Publications
Complete Basis Set and Gaussian-n methods were combined with CPCM continuum
solvation methods to calculate p K a values for six carboxylic acids. An experimental value …
solvation methods to calculate p K a values for six carboxylic acids. An experimental value …
Adding explicit solvent molecules to continuum solvent calculations for the calculation of aqueous acid dissociation constants
CP Kelly, CJ Cramer, DG Truhlar - The Journal of Physical …, 2006 - ACS Publications
Aqueous acid dissociation free energies for a diverse set of 57 monoprotic acids have been
calculated using a combination of experimental and calculated gas and liquid-phase free …
calculated using a combination of experimental and calculated gas and liquid-phase free …
Basicity of nucleophilic carbenes in aqueous and nonaqueous solvents theoretical predictions
AM Magill, KJ Cavell, BF Yates - Journal of the American …, 2004 - ACS Publications
The complete basis set method CBS-QB3 was used in conjunction with the CPCM solvation
model to predict both the absolute and relative p K a's of 12 nucleophilic carbenes in …
model to predict both the absolute and relative p K a's of 12 nucleophilic carbenes in …
Enlightening the path to protein engineering: chemoselective turn-on probes for high-throughput screening of enzymatic activity
S Hecko, A Schiefer, CPS Badenhorst, MJ Fink… - Chemical …, 2023 - ACS Publications
Many successful stories in enzyme engineering are based on the creation of randomized
diversity in large mutant libraries, containing millions to billions of enzyme variants. Methods …
diversity in large mutant libraries, containing millions to billions of enzyme variants. Methods …
Constant-pH molecular dynamics using stochastic titration
AM Baptista, VH Teixeira, CM Soares - The Journal of chemical …, 2002 - pubs.aip.org
A new method is proposed for performing constant-p H molecular dynamics (MD)
simulations, that is, MD simulations where p H is one of the external thermodynamic …
simulations, that is, MD simulations where p H is one of the external thermodynamic …
Theoretical Calculation of pKa Using the Cluster−Continuum Model
JR Pliego, JM Riveros - The Journal of Physical Chemistry A, 2002 - ACS Publications
The p K a's of 17 species from− 10 to 50 were calculated using the ab initio MP2/6-311+ G
(2df, 2p) level of theory and inclusion of solvent effects by the cluster− continuum model, a …
(2df, 2p) level of theory and inclusion of solvent effects by the cluster− continuum model, a …