Search Result "MM-GBSA."


Tuning the Solvation Term in the MM-PBSA/GBSA Binding Affinity Predictions

Ebook: Frontiers in Computational Chemistry
Volume: 1 Year: 2015
Author(s): Irene Maffucci,Alessandro Contini
Doi: 10.2174/9781608058648115010005

Research Article open access plus

A Comprehensive Docking and MM/GBSA Rescoring Study of Ligand Recognition upon Binding Antithrombin

Journal: Current Topics in Medicinal Chemistry
Volume: 17 Issue: 14 Year: 2017 Page: 1631-1639
Author(s): Xiaohua Zhang,Horacio Perez-Sanchez,Felice C. Lightstone

Research Article

Assessing the Performance of GOLD, Glide and MM-GBSA on a Datasetof Hydrazide-hydrazone-based Tuberculostatics

Journal: Letters in Drug Design & Discovery
Volume: 20 Issue: 10 Year: 2023 Page: 1557-1568
Author(s):

Identification of Novel GSK1070916 Analogs as Potential Aurora B Inhibitors: Insights from Molecular Dynamics and MM/GBSA Based Rescoring

Journal: Letters in Drug Design & Discovery
Volume: 12 Issue: 1 Year: 2015 Page: 2-13
Author(s): Faraz Shaikh,Soumendranath Bhakat,Abhishek Thakur,Ashish Radadiya,Mahmoud E. S. Soliman,Anamik Shah

Research Article

Design and Prediction of ADME/Tox Properties of Novel Magnolol Derivativesas Anticancer Agents for NSCLC Using 3D-QSAR, Molecular Docking,MOLCAD and MM-GBSA Studies

Journal: Letters in Drug Design & Discovery
Volume: 20 Issue: 5 Year: 2023 Page: 545-569
Author(s):

Research Article

In-silico Design, ADMET Screening, MM-GBSA Binding Free Energy of Some Novel Isoxazole Substituted 9-anilinoacridines as HER2 Inhibitors Targeting Breast Cancer

Journal: Current Drug Research Reviews
Volume: 11 Issue: 2 Year: 2019 Page: 118-128
Author(s): Rajagopal Kalirajan,Arumugasamy Pandiselvi,Byran Gowramma,Pandiyan Balachandran

Research Article

Effect of Polarization of Ligand Charges and Estimation of MM/GBSA Binding Free Energies of Some Pyrazolo[3,4-d]pyrimidine Inhibitors of Mycobacterium Tuberculosis in View of Experimental Results

Journal: Current Enzyme Inhibition
Volume: 13 Issue: 3 Year: 2017 Page: 216-225
Author(s): Bindesh Kumar Shukla,Umesh Yadava

Research Article

An In-silico Approach: Design, Homology Modeling, Molecular Docking,MM/GBSA Simulations, and ADMET Screening of Novel 1,3,4-oxadiazolesas PLK1inhibitors

Journal: Current Drug Research Reviews
Volume: 15 Issue: 1 Year: 2023 Page: 88-100
Author(s): Mahendra Gowdru Srinivasa

Development of Anti-HIV Activity Models of Lysine Sulfonamide Analogs: A QSAR Perspective

Journal: Current Computer-Aided Drug Design
Volume: 8 Issue: 1 Year: 2012 Page: 70-82
Author(s): Rajagopalan Muthukumaran, Balasubramanian Sangeetha, Ramaswamy Amutha, Premendu P. Mathur

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