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Jigneshkumar Dahyabhai Prajapati
Jigneshkumar Dahyabhai Prajapati
Postdoctoral Research Associate, Los Alamos National Laboratory
Verified email at lanl.gov
Title
Cited by
Cited by
Year
How to enter a bacterium: bacterial porins and the permeation of antibiotics
JD Prajapati, U Kleinekathöfer, M Winterhalter
Chemical reviews 121 (9), 5158-5192, 2021
1212021
Outer-membrane translocation of bulky small molecules by passive diffusion
B Van Den Berg, S Prathyusha Bhamidimarri, J Dahyabhai Prajapati, ...
Proceedings of the National Academy of Sciences 112 (23), E2991-E2999, 2015
862015
Atomistic modeling of two-dimensional electronic spectra and excited-state dynamics for a light harvesting 2 complex
CP Van Der Vegte, JD Prajapati, U Kleinekathöfer, J Knoester, ...
The Journal of Physical Chemistry B 119 (4), 1302-1313, 2015
702015
Role of electroosmosis in the permeation of neutral molecules: CymA and cyclodextrin as an example
SP Bhamidimarri, JD Prajapati, B Van Den Berg, M Winterhalter, ...
Biophysical journal 110 (3), 600-611, 2016
652016
A multidisciplinary approach toward identification of antibiotic scaffolds for Acinetobacter baumannii
SP Bhamidimarri, M Zahn, JD Prajapati, C Schleberger, S Söderholm, ...
Structure 27 (2), 268-280. e6, 2019
522019
Characterization of ciprofloxacin permeation pathways across the porin OmpC using metadynamics and a string method
JD Prajapati, CJ Fernández Solano, M Winterhalter, U Kleinekathöfer
Journal of chemical theory and computation 13 (9), 4553-4566, 2017
422017
DFTB/MM molecular dynamics simulations of the FMO light-harvesting complex
S Maity, BM Bold, JD Prajapati, M Sokolov, T Kubař, M Elstner, ...
The Journal of Physical Chemistry Letters 11 (20), 8660-8667, 2020
412020
Exploration of free energy surfaces across a membrane channel using metadynamics and umbrella sampling
VK Golla, JD Prajapati, M Joshi, U Kleinekathöfer
Journal of Chemical Theory and Computation 16 (4), 2751-2765, 2020
302020
Enrofloxacin permeation pathways across the porin OmpC
JD Prajapati, CJF Solano, M Winterhalter, U Kleinekathöfer
The Journal of Physical Chemistry B 122 (4), 1417-1426, 2018
302018
Identification of single amino acid chiral and positional isomers using an electrostatically asymmetric nanopore
J Wang, JD Prajapati, F Gao, YL Ying, U Kleinekathöfer, M Winterhalter, ...
Journal of the American Chemical Society 144 (33), 15072-15078, 2022
292022
Dynamic interaction of fluoroquinolones with magnesium ions monitored using bacterial outer membrane nanopores
J Wang, JD Prajapati, U Kleinekathoefer, M Winterhalter
Chemical Science 11 (38), 10344-10353, 2020
242020
Environmental effects on the dynamics in the light-harvesting complexes LH2 and LH3 based on molecular simulations
MI Mallus, Y Shakya, JD Prajapati, U Kleinekathöfer
Chemical Physics 515, 141-151, 2018
212018
The BROMOCEA Code: An Improved Grand Canonical Monte Carlo/Brownian Dynamics Algorithm Including Explicit Atoms
CJF Solano
Biophysical Journal 110 (3), 328a, 2016
212016
Molecular interactions of cephalosporins with the deep binding pocket of the RND transporter AcrB
A Atzori, G Malloci, JD Prajapati, A Basciu, A Bosin, U Kleinekathöfer, ...
The Journal of Physical Chemistry B 123 (22), 4625-4635, 2019
192019
Computational modeling of ion transport in bulk and through a nanopore using the drude polarizable force field
JD Prajapati, C Mele, MA Aksoyoglu, M Winterhalter, U Kleinekathöfer
Journal of Chemical Information and Modeling 60 (6), 3188-3203, 2020
162020
Large‐Peptide Permeation Through a Membrane Channel: Understanding Protamine Translocation Through CymA from Klebsiella Oxytoca**
S Pangeni, JD Prajapati, J Bafna, M Nilam, WM Nau, U Kleinekathöfer, ...
Angewandte Chemie International Edition 60 (15), 8089-8094, 2021
152021
Brownian dynamics approach including explicit atoms for studying ion permeation and substrate translocation across nanopores
CJF Solano, JD Prajapati, KR Pothula, U Kleinekathöfer
Journal of chemical theory and computation 14 (12), 6701-6713, 2018
152018
Improved sampling and free energy estimates for antibiotic permeation through bacterial porins
A Acharya, JD Prajapati, U Kleinekathöfer
Journal of Chemical Theory and Computation 17 (7), 4564-4577, 2021
142021
Millisecond-long simulations of antibiotics transport through outer membrane channels
VK Golla, JD Prajapati, U Kleinekathöfer
Journal of Chemical Theory and Computation 17 (1), 549-559, 2020
102020
Voltage-dependent transport of neutral solutes through nanopores: a molecular view
JD Prajapati, U Kleinekathöfer
The Journal of Physical Chemistry B 124 (47), 10718-10731, 2020
92020
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