On low-barrier hydrogen bonds and enzyme catalysis

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

Photosynthesis research·2014

Conformation and electrostatic potential surfaces of opiates: Relationship to µ- and λ-site binding.

Pharmaceutical research·2013

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

[Results of treatment of a distal deep bite according to the cephalometric analysis].

Georgian medical news·2008

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Science (New York, N.Y.)·2026

The phase-shifting architecture of chromosomes.

Science (New York, N.Y.)·2026

The scales of strain on sharks.

Science (New York, N.Y.)·2026

A boost for chemical vaccination against malaria.

Science (New York, N.Y.)·2026

Physicists find strong evidence for elusive 'glueball'.

Science (New York, N.Y.)·2026

Researchers struggle to improve nonopioid pain drugs.

Science (New York, N.Y.)·2026

Interaction frequencies as a means to design multicomponent forms.

Acta crystallographica Section B, Structural science, crystal engineering and materials·2026

Δ -Machine Learning for the Prediction of Metal Complex Properties.

Chemistry (Weinheim an der Bergstrasse, Germany)·2026

Coordination-informed machine learning enables virtual screening of phenanthroline ligands by predicting Am/Eu binding preferences.

Chemical communications (Cambridge, England)·2026

Computational prediction of substrate scope of a homogeneous catalyst: the case of metal-free C-H borylation by a frustrated Lewis pair catalyst.

Chemical science·2026

SurroDock: A Deep Learning Surrogate for Accelerated Pre-Docking Ligand Prioritization in Structure-Based Virtual Screening.

International journal of molecular sciences·2026

Computational study of the CO 2 hydrogenation to formic acid catalyzed by a P,P-bidentate copper(I) complex.

Journal of molecular modeling·2026

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On low-barrier hydrogen bonds and enzyme catalysis

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

Conformation and electrostatic potential surfaces of opiates: Relationship to µ- and λ-site binding.

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.

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