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Viruses|March 26, 2022
Delta Variant with P681R Critical Mutation Revealed by Ultra-Large Atomic-Scale Ab Initio Simulation: Implications for the Fundamentals of Biomolecular InteractionsPuja Adhikari, Bahaa Jawad, Praveen Rao, et al.
RSC Advances|May 3, 2022
Correction: Unraveling the effects of linker substitution on structural, electronic and optical properties of amorphous zeolitic imidazolate frameworks-62 (a-ZIF-62) glasses: a DFT studyMo Xiong, Xiujian Zhao, Guanchao Yin, et al.
RSC Advances|May 2, 2022
Unraveling the effects of linker substitution on structural, electronic and optical properties of amorphous zeolitic imidazolate frameworks-62 (a-ZIF-62) glasses: a DFT studyMo Xiong, Xiujian Zhao, Guanchao Yin, et al.
Polymers|October 13, 2021
Solvent Effect on the Structure and Properties of RGD Peptide (1FUV) at Body Temperature (310 K) Using Ab Initio Molecular DynamicsKhagendra Baral, Puja Adhikari, Bahaa Jawad, et al.
The Journal of Physical Chemistry. B|June 6, 2017
Impact of Hydrogen Bonding in the Binding Site between Capsid Protein and MS2 Bacteriophage ssRNALokendra Poudel, Reidun Twarock, Nicole F Steinmetz, et al.
Physical Chemistry Chemical Physics : PCCP|February 1, 2019
Molecular mechanism and binding free energy of doxorubicin intercalation in DNABahaa Jawad, Lokendra Poudel, Rudolf Podgornik, et al.
ACS Omega|August 9, 2021
Temperature-Dependent Properties of Molten Li2BeF4 Salt Using Ab Initio Molecular DynamicsKhagendra Baral, Saro San, Ridwan Sakidja, et al.
Materials (Basel, Switzerland)|April 23, 2022
First-Principles Calculations of Thermoelectric Transport Properties of Quaternary and Ternary Bulk Chalcogenide CrystalsSahib Hasan, Saro San, Khagendra Baral, et al.
RSC Advances|December 15, 2023
Porosity modeling in a TiNbTaZrMo high-entropy alloy for biomedical applicationsSaro San, Puja Adhikari, Ridwan Sakidja, et al.
Physical Chemistry Chemical Physics : PCCP|July 19, 2016
Implication of the solvent effect, metal ions and topology in the electronic structure and hydrogen bonding of human telomeric G-quadruplex DNALokendra Poudel, Nicole F Steinmetz, Roger H French, et al.
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