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Predicting the acid/base behavior of proteins: a constant-pH Monte Carlo approach with generalized born solvent.
Alexey Aleksandrov
,
Savvas Polydorides
,
Georgios Archontis
,
Thomas Simonson
Article dans une revue
hal-00765893v1
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A hybrid elastic band string algorithm for studies of enzymatic reactions
Alexey Aleksandrov
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Martin J Field
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hal-00764439v1
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Sampling the conformational energy landscape of a hyperthermophilic protein by engineering key substitutions.
Jacques-Philippe Colletier
,
Alexey Aleksandrov
,
Nicolas Coquelle
,
S. Mraihi
,
E. Mendoza-Barber
,
et al.
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Mechanism of activation of elongation factor Tu by ribosome: Catalytic histidine activates GTP by protonation.
Alexey Aleksandrov
,
Martin J Field
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hal-00866971v1
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Computational modelling elucidates the mechanism of ciliary regulation in health and disease.
Nikolay V. Kotov
,
Declan G. Bates
,
Antonina N. Gizatullina
,
Bulat Gilaziev
,
Rustem N. Khairullin
,
et al.
Article dans une revue
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Solvation and stabilization of palladium nanoparticles in phosphonium-based ionic liquids: a combined infrared spectroscopic and density functional theory study.
Elena E Zvereva
,
Stefan Grimme
,
Sergey A Katsyuba
,
Vadim V Ermolaev
,
Daria A Arkhipova
,
et al.
Article dans une revue
hal-01079150v1
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The Mechanism of Citryl-Coenzyme A Formation Catalyzed by Citrate Synthase
Alexey Aleksandrov
,
Elena Zvereva
,
Martin J Field
Article dans une revue
hal-00998107v1
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Catalytic mechanism of fatty acid photodecarboxylase: on the detection and stability of the initial carbonyloxy radical intermediate
Alexey Aleksandrov
,
Adeline Bonvalet
,
Pavel Müller
,
Damien Sorigué
,
Fred Beisson
,
et al.
Article dans une revue
hal-04500852v1
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Molecular mechanics models for tetracycline analogs.
Alexey Aleksandrov
,
Thomas Simonson
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hal-00488185v1
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A molecular mechanics model for imatinib and imatinib:kinase binding.
Alexey Aleksandrov
,
Thomas Simonson
Article dans une revue
istex
hal-00488180v1
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300-Fold increase in production of the Zn2+-dependent dechlorinase TrzN in soluble form via apoenzyme stabilization.
Colin J Jackson
,
Christopher W Coppin
,
Paul D Carr
,
Alexey Aleksandrov
,
Matthew Wilding
,
et al.
Applied and Environmental Microbiology, 2014, 80 (13), pp.4003-11
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hal-01131260v1
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Identification of a second GTP-bound magnesium ion in archaeal initiation factor 2
Etienne Dubiez
,
Alexey Aleksandrov
,
Christine Lazennec-Schurdevin
,
Yves Mechulam
,
Emmanuelle Schmitt
Article dans une revue
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A Molecular Mechanics Model for Flavins
Alexey Aleksandrov
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hal-02406663v1
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Additive CHARMM36 Force Field for Nonstandard Amino Acids
Anastasia Croitoru
,
Sang-Jun Park
,
Anmol Kumar
,
Jumin Lee
,
Wonpil Im
,
et al.
Article dans une revue
hal-03363116v1
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Characterization of Light-Induced, Short-Lived Interacting Radicals in the Active Site of Flavoprotein Ferredoxin-NADP + Oxidoreductase
Bo Zhuang
,
Daisuke Seo
,
Alexey Aleksandrov
,
Marten H. Vos
Article dans une revue
hal-03154805v1
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Binding of tetracyclines to elongation factor Tu, the Tet repressor, and the ribosome: a molecular dynamics simulation study.
Thomas Simonson
,
Alexey Aleksandrov
Article dans une revue
istex
hal-00488186v1
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The structure of an E. coli tRNA f Met A 1-U 72 variant shows an unusual conformation of the A 1-U 72 base pair
Auriane Monestier
,
Alexey Aleksandrov
,
Pierre-Damien Coureux
,
Michel Panvert
,
Yves Mechulam
,
et al.
Article dans une revue
hal-01961641v1
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Tetracycline-tet repressor binding specificity: insights from experiments and simulations.
Alexey Aleksandrov
,
Linda Schuldt
,
Winfried Hinrichs
,
Thomas Simonson
Article dans une revue
hal-00488184v1
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Molecular dynamics simulations show that conformational selection governs the binding preferences of imatinib for several tyrosine kinases.
Alexey Aleksandrov
,
Thomas Simonson
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hal-00488176v1
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Advances and challenges in drug design against tuberculosis: application of in silico approaches
Alexey Aleksandrov
,
Hannu Myllykallio
Article dans une revue
hal-01937463v1
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Alchemical free energy simulations for biological complexes: powerful but temperamental....
Alexey Aleksandrov
,
Damien Thompson
,
Thomas Simonson
Article dans une revue
istex
hal-00488179v1
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Tet repressor induction by tetracycline: a molecular dynamics, continuum electrostatics, and crystallographic study.
Alexey Aleksandrov
,
L. Schuldt
,
Winfried Hinrichs
,
Thomas Simonson
Article dans une revue
istex
hal-00488187v1
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Insights into molecular plasticity in protein complexes from Trm9-Trm112 tRNA modifying enzyme crystal structure
Juliette Létoquart
,
Nhan van Tran
,
Vonny Caroline
,
Alexey Aleksandrov
,
Noureddine Lazar
,
et al.
Article dans une revue
hal-01303131v1
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Additive CHARMM force field for naturally occurring modified ribonucleotides
You Xu
,
Kenno Vanommeslaeghe
,
Alexey Aleksandrov
,
Alexander D. Mackerell
,
Lennart Nilsson
Article dans une revue
hal-01315145v1
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Molecular dynamics simulations of the 30S ribosomal subunit reveal a preferred tetracycline binding site.
Alexey Aleksandrov
,
Thomas Simonson
Journal of the American Chemical Society, 2008, 130 (4), pp.1114-5
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hal-00488188v1
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The tetracycline: Mg2+ complex: a molecular mechanics force field.
Alexey Aleksandrov
,
T. Simonson
Article dans une revue
istex
hal-00770117v1
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Protonation patterns in tetracycline:tet repressor recognition: simulations and experiments.
Alexey Aleksandrov
,
Juliane Proft
,
Winfried Hinrichs
,
Thomas Simonson
Article dans une revue
istex
hal-00488201v1
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Parametrization of Force Field Bonded Terms under Structural Inconsistency
Anastasia Croitoru
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Alexey Aleksandrov
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hal-03779485v1
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Autocatalytic effect boosts the production of medium-chain hydrocarbons by fatty acid photodecarboxylase
Poutoum Samire
,
Bo Zhuang
,
Bertrand Légeret
,
Ángel Baca-Porcel
,
Gilles Peltier
,
et al.
Article dans une revue
hal-04055084v1
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Cyclodipeptide synthases of the NYH subfamily recognize tRNA using an α-helix enriched with positive residues
Anastasia Croitoru
,
Morgan Babin
,
Hannu Myllykallio
,
Muriel Gondry
,
Alexey Aleksandrov
Article dans une revue
hal-03084339v1
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