Search

Theoretical and Computational Chemistry

Working Paper

Computational Modeling Reveals the Mechanism of Fluorescent State Recovery in the Reversibly Photoswitchable Protein Dreiklang

Bella Grigorenko, Igor Polyakov, Anna I. Krylov, Alexander Nemukhin

Version 1 posted 26 July 2019

507

Downloads

Organic Chemistry

Working Paper

Proton Transfer and Kinetic Isotope Effect in Morita-Baylis-Hillman Reaction Under Solvent Effects. a Detailed Computational Study

Veejendra Yadav

Version 1 posted 16 March 2021

253

Downloads

Theoretical and Computational Chemistry

Working Paper

Proton Transfer in Bulk Water using the Full Adaptive QM/MM Method: Integration of Solute- and Solvent-Adaptive Approaches

Hiroshi C. Watanabe, Masayuki Yamada, Yohichi Suzuki

Version 3 posted 31 December 2020

775

Downloads

Theoretical and Computational Chemistry

Working Paper

QM/MM study of proton transport process in [FeFe] hydrogenase enzyme

Rakesh Puthenkalathil, Bernd Ensing

Version 1 posted 16 August 2021

353

Downloads

Biological and Medicinal Chemistry

Working Paper

Redesigned GAP to activate oncogenic GAP

Dénes Berta, Sascha Gehrke, Kinga Nyíri, Beáta G Vértessy, Edina Rosta

Version 2 posted 20 February 2023

421

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Electrostatic Embedding Machine Learning for Ground and Excited State Molecular Dynamics of Solvated Molecules

Patrizia Mazzeo, Edoardo Cignoni, Amanda Arcidiacono, Lorenzo Cupellini, Benedetta Mennucci

Version 1 posted 03 October 2024

164

Downloads

Physical Chemistry

Working Paper

Characterizing excited-state intramolecular proton transfer in 3-hydroxyflavone and 3 hydroxy-2-(thiophen-2-yl)chromen-4-one with ultrafast transient infrared spectroscopy

Valerie Winkler, Joseph Fournier

Version 1 posted 09 July 2024

78

Downloads

Theoretical and Computational Chemistry

Working Paper

Protonation of the (6-4) lesion by histidine in DNA repair revisited

Tatiana Domratcheva, Konstantin Odintsov

Version 1 posted 12 December 2023

81

Downloads

Theoretical and Computational Chemistry

Working Paper

Assessment of Electron-Proton Correlation Functionals for Vibrational Spectra of Shared-Proton Systems by Constrained Nuclear-Electronic Orbital Density Functional Theory

Yuzhuo Yang, Yuzhe Zhang, Yang Yang, Xi Xu

Version 1 posted 14 October 2024

30

Downloads

Physical Chemistry

Working Paper

Mapping Hydrogen Positions along the Proton Transfer Pathway in an Organic Crystal by Computational X-ray Spectra

Guoyan Ge, Jun-Rong Zhang, Sheng-Yu Wang, Minrui Wei, Yongfei Ji, Sai Duan, Kiyoshi Ueda, Weijie Hua

Version 1 posted 01 February 2024

98

Downloads

Refine Search

35 results in proton transfer in Keywords: proton transfer

Computational Modeling Reveals the Mechanism of Fluorescent State Recovery in the Reversibly Photoswitchable Protein Dreiklang

Proton Transfer and Kinetic Isotope Effect in Morita-Baylis-Hillman Reaction Under Solvent Effects. a Detailed Computational Study

Proton Transfer in Bulk Water using the Full Adaptive QM/MM Method: Integration of Solute- and Solvent-Adaptive Approaches

QM/MM study of proton transport process in [FeFe] hydrogenase enzyme

Redesigned GAP to activate oncogenic GAP

Electrostatic Embedding Machine Learning for Ground and Excited State Molecular Dynamics of Solvated Molecules

Characterizing excited-state intramolecular proton transfer in 3-hydroxyflavone and 3 hydroxy-2-(thiophen-2-yl)chromen-4-one with ultrafast transient infrared spectroscopy

Protonation of the (6-4) lesion by histidine in DNA repair revisited

Assessment of Electron-Proton Correlation Functionals for Vibrational Spectra of Shared-Proton Systems by Constrained Nuclear-Electronic Orbital Density Functional Theory

Mapping Hydrogen Positions along the Proton Transfer Pathway in an Organic Crystal by Computational X-ray Spectra

35 results in Keywords: proton transfer