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Journal of Molecular Graphics & Modelling|December 27, 2019
A computational study on the role of water and conformational fluctuations in Hsp90 in response to inhibitorsDaniel M Shadrack, Hulda S Swai, Ali HassanaliJournal of Molecular Graphics & Modelling|September 1, 2020
Virtual screening and molecular dynamics study of approved drugs as inhibitors of spike protein S1 domain and ACE2 interaction in SARS-CoV-2Manisha Prajapat, Nishant Shekhar, Phulen Sarma, et al.Journal of Molecular Graphics & Modelling|March 23, 2020
Identification of potential Mycolyltransferase Ag85C inhibitors of Mycobacterium tuberculosis H37Rv via Virtual High Throughput Screening and Binding free energy studiesRagini Pant, Amit Joshi, Priyanka Maiti, et al.Journal of Molecular Graphics & Modelling|April 7, 2020
Surface hydration and preferential interaction directs the charged amino acids-induced changes in protein stabilityBramhini Anumalla, N Prakash PrabhuJournal of Molecular Graphics & Modelling|April 6, 2020
Evaluation of the Morse potential function coefficients for germanene by the first principles approachS Nickabadi, R Ansari, S RouhiJournal of Molecular Graphics & Modelling|October 25, 2020
Exploring the intrinsic dynamics of SARS-CoV-2, SARS-CoV and MERS-CoV spike glycoprotein through normal mode analysis using anisotropic network modelSatyabrata Majumder, Dwaipayan Chaudhuri, Joyeeta Datta, et al.Journal of Molecular Graphics & Modelling|October 17, 2020
Exploring the twisted molecular configurations for tuning their optical and nonlinear optical response properties: A quantum chemical approachShabbir Muhammad, Chin-Hung Lai, Abdullah G Al-Sehemi, et al.Journal of Molecular Graphics & Modelling|October 8, 2020
Viscosity prediction of Pongamia pinnata (Karanja) oil by molecular dynamics simulation using GAFF and OPLS force fieldE Sneha, Amjesh Revikumar, Jaykumar Y Singh, et al.Journal of Molecular Graphics & Modelling|October 2, 2020
An in-silico evaluation of COVID-19 main protease with clinically approved drugsWafa Tachoua, Mohamed Kabrine, Mamona Mushtaq, et al.Journal of Molecular Graphics & Modelling|April 3, 2020
Ligand and structure based virtual screening of chemical databases to explore potent small molecule inhibitors against breast invasive carcinoma using recent computational technologiesShivangi Agarwal, Anshuman Dixit, Sushil K KashawPageof 408