Export 803 results:
Author Title Type [ Year(Asc)]
Hung HMinh, Nguyen MTho, Tran P-T, Truong VKhanh, Chapman J, Anh LHuu Quynh, Derreumaux P, Vu VV, Ngo STung.  2020.  Impact of the Astaxanthin, Betanin, and EGCG Compounds on Small Oligomers of Amyloid Aβ Peptide.. J Chem Inf Model. 60(3):1399-1408.
Bourassin N., Baaden M, Lojou E., Sacquin-Mora S.  2020.  Implicit Modeling of the Impact of Adsorption on Solid Surfaces for Protein Mechanics and Activity with a Coarse-Grained Representation. J Phys Chem B. 124:8516–8523.
Duboué-Dijon E, Javanainen M, Delcroix P, Jungwirth P, Martinez-Seara H.  2020.  A practical guide to biologically relevant molecular simulations with charge scaling for electronic polarization.. J Chem Phys. 153(5):050901.
Schweke H, Mucchielli M-H, Sacquin-Mora S, Bei W, Lopes A.  2020.  Protein Interaction Energy Landscapes are Shaped by Functional and also Non-functional Partners.. J Mol Biol. 432(4):1183-1198.
Timr S., Madern D., Sterpone F..  2020.  Protein thermal stability. Computational Approaches for Understanding Dynamical Systems: Protein Folding and Assembly.
Phillips J, Hardy D, Maia J, Stone J, Ribeiro J, Bernardi R, Buch R, Fiorin G, Hénin J, Jiang W et al..  2020.  Scalable molecular dynamics on CPU and GPU architectures with NAMD. The Journal of Chemical Physics. 153
Martinez X, Baaden M.  2020.  Scruter les molécules en réalité virtuelle, pour quoi faire ? L'Actualité Chimique. (448):23–26.
Ngo STung, Nguyen PHoang, Derreumaux P.  2020.  Stability of Aβ11-40 Trimers with Parallel and Antiparallel β-Sheet Organizations in a Membrane-Mimicking Environment by Replica Exchange Molecular Dynamics Simulation. The Journal of Physical Chemistry B.
Röder K, Stirnemann G, Dock-Bregeon A-C, Wales DJ, Pasquali S.  2020.  Structural transitions in the RNA 7SK 5' hairpin and their effect on HEXIM binding. Nucleic Acids Res. 48:373-389.
Derreumaux P, Man VHoang, Wang J, Nguyen PHoang.  2020.  Tau R3-R4 Domain Dimer of the Wild Type and Phosphorylated Ser356 Sequences. I. In Solution by Atomistic Simulations.. J Phys Chem B.
Katava M., Marchi M., Madern D., Sztucki M., Maccarini M., Sterpone F..  2020.  Temperature Unmasks Allosteric Propensity in a Thermophilic Malate Dehydrogenase via Dewetting and Collapse. The Journal of Physical Chemistry B. 124:1001-1008.
Laureanti J, Brandi J, Offor E, Engel D, Rallo R, Ginovska B, Martinez X, Baaden M, Baker NA.  2020.  Visualizing biomolecular electrostatics in virtual reality with UnityMol-APBS.. Protein Sci. 29(1):237-246.
Martinez X, Chavent M, Baaden M.  2020.  Visualizing protein structures - tools and trends.. Biochem Soc Trans.
Zhang Y, Stirnemann G, Hynes JT, Laage D.  2020.  Water dynamics at electrified graphene interfaces: a jump model perspective. Phys Chem Chem Phys.
Lu Y, Shi X-F, Nguyen PH, Sterpone F, Jr FRSalsbury, Derreumaux P.  2019.  Amyloid-β (29–42) Dimeric Conformations in Membranes Rich in Omega-3 and Omega-6 Polyunsaturated Fatty Acids. The Journal of Physical Chemistry B. 123:2687–2696.
Sacquin-Mora S.  2019.  Coarse-grain simulations on NMR conformational ensembles highlight functional residues in proteins.. J R Soc Interface. 16(156):20190075.
Bou-Nader C, Pecqueur L, Barraud P, Fontecave M, Tisné C, Sacquin-Mora S, Hamdane D.  2019.  Conformational Stability Adaptation of a Double-Stranded RNA-Binding Domain to Transfer RNA Ligand.. Biochemistry. 58(20):2463-2473.
Tung NThanh, Derreumaux P, Vu VV, Nam PCam, Ngo STung.  2019.  C-Terminal Plays as the Possible Nucleation of the Self-Aggregation of the S-Shape Aβ Tetramer in Solution: Intensive MD Study.. ACS Omega. 4(6):11066-11073.
Alvarez J, Irrmann O, Djaouti D, Taly A, Rampnoux O, Sauvé L.  2019.  Design games and game design: Relations between design, codesign and serious games in adult education. From UXD to LivXD: Living eXperience Design. :229–253.
Laage D, Stirnemann G.  2019.  Effect of Ions on Water Dynamics in Dilute and Concentrated Aqueous Salt Solutions. J Phys Chem B. 123:3312-3324.
Man VHoang, He X, Derreumaux P, Ji B, Xie X-Q, Nguyen PH, Wang J.  2019.  Effects of all-atom molecular mechanics force fields on amyloid peptide assembly: the case of aβ16–22 dimer. Journal of chemical theory and computation. 15:1440–1452.
Zaffagnini M, Marchand CH, Malferrari M, Murail S, Bonacchi S, Genovese D, Montalti M, Venturoli G, Falini G, Baaden M et al..  2019.  Glutathionylation primes soluble glyceraldehyde-3-phosphate dehydrogenase for late collapse into insoluble aggregates.. Proc Natl Acad Sci U S A. 116(51):26057-26065.
Barboiu M, Kumar M, Baaden M, Gale PA, Hinds BJ.  2019.  Highlights from the Faraday Discussion on Artificial Water Channels, Glasgow, UK.. Chem Commun (Camb). 55(27):3853-3858.
Man VHoang, Li MSuan, Wang J, Derreumaux P, Nguyen PH.  2019.  Interaction mechanism between the focused ultrasound and lipid membrane at the molecular level. The Journal of chemical physics. 150:215101.
Esmenjaud J-B, Stroebel D, Chan K, Grand T, David M, Wollmuth LP, Taly A, Paoletti P.  2019.  An inter-dimer allosteric switch controls NMDA receptor activity. The EMBO journal. 38