Publications

Export 785 results:
Author Title Type [ Year(Asc)]
2020
Nguyen PH, Sterpone F, Derreumaux P.  2020.  Aggregation of disease-related peptides.. Prog Mol Biol Transl Sci. 170:435-460.
de Oliveira DMendes, Zukowski SR, Palivec V, Hénin J, Martinez-Seara H, Ben-Amotz D, Jungwirth P, Duboué-Dijon E.  2020.  Binding of divalent cations to acetate: molecular simulations guided by Raman spectroscopy. Phys. Chem. Chem. Phys.. 22:24014-24027.
Migliore M, Bonvicini A, Tognetti V, Guilhaudis L, Baaden M, Oulyadi H, Joubert L, Ségalas-Milazzo I.  2020.  Characterization of β-turns by electronic circular dichroism spectroscopy: a coupled molecular dynamics and time-dependent density functional theory computational study.. Phys Chem Chem Phys. 22(3):1611-1623.
Baaden M.  2020.  Computer Simulations Provide Guidance for Molecular Medicine Through Insights on Dynamics and Mechanisms at the Atomic Scale. 7th International Conference on the Development of Biomedical Engineering in Vietnam (BME7).
Mazur AK, Nguyen T-S, Gladyshev E.  2020.  Direct Homologous dsDNA-dsDNA Pairing: How, Where, and Why? J Mol Biol. 432(3):737-744.
Ngo STung, Nguyen PH, Derreumaux P.  2020.  Impact of A2T and D23N Mutations on Tetrameric Aβ42 Barrel within a Dipalmitoylphosphatidylcholine Lipid Bilayer Membrane by Replica Exchange Molecular Dynamics.. J Phys Chem B. 124(7):1175-1182.
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.

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