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Narjes Ansari
Narjes Ansari
Research Scientist at Qubit Pharmaceutical
Dirección de correo verificada de qubit-pharmaceuticals.com
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Año
The role of water in host-guest interaction
V Rizzi, L Bonati, N Ansari, M Parrinello
Nature Communications 12 (1), 93, 2021
452021
High and low density patches in simulated liquid water
N Ansari, R Dandekar, S Caravati, GC Sosso, A Hassanali
The Journal of chemical physics 149 (20), 2018
422018
Hole localization in from density functional theory and wave-function-based methods
N Ansari, K Ulman, MF Camellone, N Seriani, R Gebauer, S Piccinin
Physical Review Materials 1 (3), 035404, 2017
312017
Spontaneously forming dendritic voids in liquid water can host small polymers
N Ansari, A Laio, A Hassanali
The journal of physical chemistry letters 10 (18), 5585-5591, 2019
282019
Line defects and induced doping effects in graphene, hexagonal boron nitride and hybrid BNC
N Ansari, F Nazari, F Illas
Physical Chemistry Chemical Physics 16 (39), 21473-21485, 2014
282014
Water regulates the residence time of Benzamidine in Trypsin
N Ansari, V Rizzi, M Parrinello
Nature Communications volume 13, 5438, 2022
252022
Insights into the emerging networks of voids in simulated supercooled water
N Ansari, B Onat, GC Sosso, A Hassanali
The Journal of Physical Chemistry B 124 (11), 2180-2190, 2020
212020
Rare event kinetics from adaptive bias enhanced sampling
D Ray, N Ansari, V Rizzi, M Invernizzi, M Parrinello
Journal of Chemical Theory and Computation 18 (11), 6500-6509, 2022
172022
Water-triggered, irreversible conformational change of SARS-CoV-2 main protease on passing from the solid state to aqueous solution
N Ansari, V Rizzi, P Carloni, M Parrinello
J. Am. Chem. Soc. 143, 12930–12934, 2021
132021
Role of structural symmetry breaking in the structurally induced robust superlubricity of graphene and h-BN homo-and hetero-junctions
N Ansari, F Nazari, F Illas
Carbon 96, 911-918, 2016
112016
Squeezing oil into water under pressure: Inverting the hydrophobic effect
CG Pruteanu, V Naden Robinson, N Ansari, A Hassanali, S Scandolo, ...
The Journal of Physical Chemistry Letters 11 (12), 4826-4833, 2020
102020
Theoretical study of electronic and tribological properties of h-BNC 2/graphene, h-BNC 2/h-BN and h-BNC 2/h-BNC 2 bilayers
N Ansari, F Nazari, F Illas
Physical Chemistry Chemical Physics 17 (19), 12908-12918, 2015
92015
Molecular Mechanism of Gas Solubility in Liquid: Constant Chemical Potential Molecular Dynamics Simulations
N Ansari, T Karmakar, M Parrinello
Journal of chemical theory and computation, 2020
72020
Understanding the quantum mechanical properties of hydrogen bonds in solvated biomolecules from cluster calculations
KH Jong, N Ansari, L Grisanti, A Hassanali
Journal of Molecular Liquids 263, 501-509, 2018
72018
Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges
J Cuny, J Cerda Calatayud, N Ansari, AA Hassanali, M Rapacioli, ...
The Journal of Physical Chemistry B 124 (34), 7421-7432, 2020
62020
Isotope effects of ground and lowest lying vibrational states of H3− xDxO2− complexes
N Ansari, HD Meyer
The Journal of chemical physics 144, 054308, 2016
52016
Charge gradients around dendritic voids cause nanoscale inhomogeneities in liquid water
T Schonfeldova, N Dupertuis, Y Chen, N Ansari, E Poli, DM Wilkins, ...
J. Phys. Chem. Lett. 13 (32), 7462–7468, 2022
32022
Ionic Liquid Chiral Resolution: Methyl 2-Ammonium Chloride Propanoate on Al(854)S Surface
N Jalili, N Ansari, F Vines, F Illas, F Nazari
The Journal of Physical Chemistry C 118 (3), 1568-1575, 2014
32014
Theoretical insights into the trends in molecular properties of HCY, HSiY and HGeY molecules where Y= N, P, As
F Nazari, N Ansari
Journal of molecular modeling 16, 1075-1084, 2010
32010
Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease
S Albani, E Costanzi, GL Hoang, M Kuzikov, M Frings, N Ansari, N Demitri, ...
Journal of Chemical Information and Modeling, 2023
22023
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Artículos 1–20