Comment on "a fast and simple method to calculate protonation states in proteins"

Microscopic simulation of quantum dynamics and nuclear tunneling in bacterial reaction centers.

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On catalytic preorganization in oxyanion holes: highlighting the problems with the gas-phase modeling of oxyanion holes and illustrating the need for complete enzyme models.

The Journal of organic chemistry·2010

Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues.

FEBS letters·2010

A computational study of the hydrolysis of dGTP analogues with halomethylene-modified leaving groups in solution: implications for the mechanism of DNA polymerases.

Biochemistry·2009

Key issues in the computational simulation of GPCR function: representation of loop domains.

Journal of computer-aided molecular design·2003

The role of hydrophobic microenvironments in modulating pKa shifts in proteins.

Proteins·2002

Structural Determinants of Zn2+ Potentiation of Gingipain B Inhibition of Porphyromonas gingivalis by Compounds With the Benzamidine Group: A Computational Study.

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Structural and Functional Roles of Arg85-Mediated Inter-Motif Interactions in Human dUTPase.

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Structural and Biochemical Characterization of the Diaminopimelate Epimerase DapF From Pseudomonas aeruginosa PA14.

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Chemistry (Weinheim an der Bergstrasse, Germany)·2026

Determination of coverage-dependent surface reaction rates using λ-dynamics: Application to molecular desorption.

The journal of physical chemistry. C, Nanomaterials and interfaces·2026

Environmental effects in the vibrational shifts of water: From the monomer to models of the bulk.

The Journal of chemical physics·2026

Topological contribution to the split first peak of the liquid water structure factor using the MACE machine-learning potential.

The Journal of chemical physics·2026

Why Choline Chloride? A Comparative Study of Physicochemical Properties and Machine Learning-Driven Insights Into Melting Point Trends.

ChemSusChem·2026

Explicit Solvation Effects on the Redox Thermodynamics of Fe(III)/Fe(II)-Quercetin Complexes: A DFT/MD Study.

The journal of physical chemistry. B·2026

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Comment on "a fast and simple method to calculate protonation states in proteins"

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Microscopic simulation of quantum dynamics and nuclear tunneling in bacterial reaction centers.

On catalytic preorganization in oxyanion holes: highlighting the problems with the gas-phase modeling of oxyanion holes and illustrating the need for complete enzyme models.

Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues.

A computational study of the hydrolysis of dGTP analogues with halomethylene-modified leaving groups in solution: implications for the mechanism of DNA polymerases.

Key issues in the computational simulation of GPCR function: representation of loop domains.

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Structural Determinants of Zn2+ Potentiation of Gingipain B Inhibition of Porphyromonas gingivalis by Compounds With the Benzamidine Group: A Computational Study.

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Unified Sampling and Ranking for Protein Docking With DFMDock.

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Structural and Biochemical Characterization of the Diaminopimelate Epimerase DapF From Pseudomonas aeruginosa PA14.

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