Publications
] .
2020. Aggregation of disease-related peptides.. Prog Mol Biol Transl Sci. 170:435-460.
.
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.
.
2019. Modelling lipid systems in fluid with Lattice Boltzmann Molecular Dynamics simulations and hydrodynamics. Scientific Reports. 9:16450.
.
2019. Multiscale Aggregation of the Amyloid Aβ16–22 Peptide: From Disordered Coagulation and Lateral Branching to Amorphous Prefibrils. The Journal of Physical Chemistry Letters. 10:1594-1599.
.
2019. OPEP6: A New Constant-pH Molecular Dynamics Simulation Scheme with OPEP Coarse-Grained Force Field. Journal of Chemical Theory and Computation. 15:3875-3888.
.
2019. Stability Effect of Quinary Interactions Reversed by Single Point Mutations. Journal of the American Chemical Society. 141:4660-4669.
.
2018. Molecular Mechanism of Protein Unfolding under Shear: A Lattice Boltzmann Molecular Dynamics Study.. J Phys Chem B. 122(5):1573-1579.
.
2018. Probing the quality control mechanism of the twin-arginine translocase with folding variants of a -designed heme protein.. J Biol Chem. 293(18):6672-6681.
.
2018. Three Weaknesses for Three Perturbations: Comparing Protein Unfolding Under Shear, Force, and Thermal Stresses. J Phys Chem B. 122:11922-11930.
.
2018. Water permeation across artificial I-quartet membrane channels: from structure to disorder.. Faraday Discuss. 209:125-148.
.
2017. Critical structural fluctuations of proteins upon thermal unfolding challenge the Lindemann criterion. Proc Natl Acad Sci U S A. 114:9361-9366.
.
2017. Mechanics of Protein Adaptation to High Temperatures. J Phys Chem Lett. 8:5884-5890.
.
2017. Multi-scale simulations of biological systems using the OPEP coarse-grained model.. Biochem Biophys Res Commun.
.
2017. Why Is Research on Amyloid-β Failing to Give New Drugs for Alzheimer's Disease? ACS Chem Neurosci. 8(7):1435-1437.
.
2016. Coarse-grained and All-atom Simulations towards the Early and Late Steps of Amyloid Fibril Formation. Isr. J. Chem.. DOI: 10.1002/ijch.201600048.
.
2016. Dimerization Mechanism of Alzheimer A beta(40) Peptides: The High Content of Intrapeptide-Stabilized Conformations in A2V and A2T Heterozygous Dimers Retards Amyloid Fibril Formation. J. Phys. Chem. B. 120:12111–12126.
.
2016. Hydrodynamic Effects on Amyloid-beta Aggregation. Biophys. J.. 110:219A.
.
2016. Hydrodynamic effects on beta-amyloid (16-22) peptide aggregation. J. Chem. Phys.. 145
.
2016. Impact of the A2V Mutation on the Heterozygous and Homozygous A beta 1-40 Dimer Structures from Atomistic Simulations. Acs Chem. Neurosci.. 7:823–832.
.
2016. Multiscale simulation of molecular processes in cellular environments. Philosophical Transactions of the Royal Society A-mathematical Physical and Engineering Sciences. 374
.
2016. Stability and Function at High Temperature. What Makes a Thermophilic GTPase Different from Its Mesophilic Homologue. J. Phys. Chem. B. 120:2721–2730.
.
2016. Thermal activation of ‘allosteric-like’ large-scale motions in a eukaryotic Lactate Dehydrogenase.. Sci. Reports. 7:41092.
.
2016. Toward Microscopic Simulations of Proteins in Cell-Like Environments. Biophys. J.. 110:386A.
.
2016. Water Determines the Structure and Dynamics of Proteins. Chem. Rev.. 116:7673–7697.
.
2015. Amyloid beta Protein and Alzheimer’s Disease: When Computer Simulations Complement Experimental Studies. Chem. Rev.. 115:3518–3563.