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ICDD 2020: Molecular Dynamics Simulations

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Viewing: 1 - 50 of 50 papers

1.

Long-Range Regulation Of Neurodegenerative Self-Assembly In Partially Folded Amyloid-Forming Helical Peptides (Poster)

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Number of pages: 1 Posted: 20 Feb 2020
Working Paper Series
University of Limerick, University of Limerick and University of Limerick
Downloads 14
2.

Mechanistic Aspects of Isoform Selectivity in Janus Kinases

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 19 Feb 2020
Working Paper Series
Central University of Rajasthan , India
3.

Molecular Dynamics Simulation of Cholesterol and Cholesteryl Hemisuccinate and Analysis of Their Structural and Dynamical Properties

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 19 Feb 2020
Working Paper Series
BITS Pilani Hyderabad Campus and Independent
4.

Structural Features Underlying the Activity of Benzimidazole Derivatives that Target Phosphopeptide Recognition by the Tandem BRCT Domain of the BRCA1 Protein

https://doi.org/10.1002/cmdc.201900300, Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 19 Feb 2020
Accepted Paper Series
Independent, Institute for Stem Cell Science and Regenerative Medicine (inStem) - CCBT, Institute for Stem Cell Science and Regenerative Medicine (inStem), Institute for Stem Cell Science and Regenerative Medicine (inStem), Institute for Stem Cell Science and Regenerative Medicine (inStem), Independent, Howard Hughes Medical Institute (HHMI) - Chevy Chase - Janelia Research Campus, Institute for Stem Cell Science and Regenerative Medicine (inStem), Institute for Stem Cell Science and Regenerative Medicine (inStem), Institute for Stem Cell Science and Regenerative Medicine (inStem), InStem, CCBT and Institute for Stem Cell Science and Regenerative Medicine (inStem) - CCBT
5.

Structural and Dynamical Disparity in D-Glucopyranose Oligomers Having Diverse Glycosidic Linkages

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 19 Feb 2020
Working Paper Series
BITS Pilani Hyderabad Campus and BITS Pilani Hyderabad Campus
7.

Targeting the Catalytically Important Residues Based on Combined Atom Based Qsar, Pharmacophore Development, DFT and Molecular Dynamics Studies Using Thiamine Analogs Against Human Transketolase Like Protein 1 (TKTL1)

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 18 Feb 2020
Working Paper Series
Alagappa University and Department of Bioinformatics, Alagappa University
8.

Optimized Structure of Monoubiqutinated FANCD2 (Human) at Lys 561: A Theoretical Approach

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 18 Feb 2020
Working Paper Series
National Institute of Technology (NIT), Durgapur - Department of Metallurgical and Materials Engineering
9.

Structural Characterization of Aspartic Proteases Involved in Invasion and Egress of Apicomplexan Pathogens P. Falciparum and T.gondii

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 13 Feb 2020
Working Paper Series
IIT Bombay, Indian Institute of Technology (IIT), Bombay - Department of Biosciences and Bioengineering, Independent, Indian Institute of Technology (IIT), Bombay - Department of Biosciences and Bioengineering, Indian Institute of Technology (IIT), Bombay - Department of Biosciences and Bioengineering, University of Guelph - Department of Molecular and Cellular Biology, Government of the United States of America - Protein Structure Section, Government of the United States of America - Protein Structure Section, University of British Columbia (UBC) - Faculty of Land and Food Systems and Indian Institute of Technology (IIT), Bombay - Department of Biosciences and Bioengineering
10.

Identification and Validation of Novel Inhibitor Against Chorismate Synthase of Toxoplasma Gondii

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 13 Feb 2020 Last Revised: 20 Feb 2020
Working Paper Series
University of Hyderabad and University of Hyderabad
11.

Structural Analysis and Identification of Potential Inhibitors for Phosphophoglucosamine Mutase From Mycobacterium Tuberculosis

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 13 Feb 2020 Last Revised: 20 Feb 2020
Working Paper Series
University of Hyderabad - Department of Biotechnology and Bioinformatics and University of Hyderabad
12.

Insights from Molecular Dynamic Simulation Toward Molecular Mechanism of Mmv007571 to Exploit New Trend of Multitarget Inhibitors of Plasmodium Falciparum

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 13 Feb 2020
Working Paper Series
Birla Institute of Technology, Mesra and Birla Institute of Technology, Mesra
13.

Neomorphic Mutation On Isocitrate Dehydrogenase 2: A Molecular Dynamics Simulation Study

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 13 Feb 2020
Working Paper Series
National Institute of Pharmaceutical Education and Research and National Institute of Pharmaceutical Education and Research
14.

Understanding the Activation Mechanism of Proplasmepsins and the Catalytic Mechanism of Aspartic Proteases With Implications in Drug Development

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 13 Feb 2020
Working Paper Series
Indian Institute of Technology (IIT), Bombay - Department of Biosciences and Bioengineering, Indian Institute of Technology (IIT), Bombay - Department of Biosciences and Bioengineering, Indian Institute of Technology (IIT), Bombay - Department of Chemistry, University of Guelph - Department of Molecular and Cellular Biology, Government of the United States of America - Protein Structure Section, Kobe Gakuin University - Division of Pharmaceutical Chemistry, Government of the United States of America - Protein Structure Section, University of British Columbia (UBC) - Faculty of Land and Food Systems and Indian Institute of Technology (IIT), Bombay - Department of Biosciences and Bioengineering
15.

Targeting INSM1 in Order to Prevent the Growth of Small Cell Lung Cancer

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 12 Feb 2020
Working Paper Series
Indian Institute of Information Technology, Allahabad, Indian Institute of Information Technology (IIIT), Allahabad, Indian Institute of Information Technology (IIIT), Allahabad and Indian Institute of Information Technology (IIIT), Allahabad
16.

Understanding Drug Resistance Mechanism of NS3/4A Protease of HCV Using Comparative Molecular Dynamics Simulation

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 12 Feb 2020
Working Paper Series
Indian Institute of Information Technology,Allahabad, Indian Institute of Technology Roorkee, Indian Institute of Information Technology (IIIT), Allahabad and Indian Institute of Information Technology (IIIT), Allahabad
17.

Design and Development of Dengue NS5 Methyltransferase Inhibitors

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 11 Feb 2020
Working Paper Series
BIT Mesra, BIT Mesra, BIT Mesra and Department of Pharm. Sci & Tech.
18.

Understanding the Role of KDM6B Point Mutations in Autism Spectrum Disorders Using Molecular Dynamic Simulations

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 10 Feb 2020
Working Paper Series
Neeraja Revi, Dr. Sandeep Kumar Singh and IIT Hyderabad
19.

Inhibition of Potential Target SOD1 Involved in Amyotrophic Lateral Sclerosis (ALS) by the Bioactive Compounds From Phyllanthus Acidus L.

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 10 Feb 2020
Working Paper Series
Avinashilingam Institute for Home Science and Higher Education for Women, Alagappa University and Avinashilingam Institute for Home Science and Higher Education for Women
20.

Strategies for Molecular Simulations in Studying Aβ Aggregation and Aβ Aggregation Inhibitors for Alzheimer’s Disease Therapy

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 10 Feb 2020
Working Paper Series
SPPSPTM, SVKM'S NMIMS, SPPSPTM, SVKM'S NMIMS and SPPSPTM, SVKM'S NMIMS
21.

In Silico Structure-Based Identification and Analysis of Viral Protease Inhibitors Targeting Chikungunya Virus Replication

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Number of pages: 1 Posted: 10 Feb 2020
Working Paper Series
Indian Institute of Technology (IIT), Roorkee - Department of Biotechnology, affiliation not provided to SSRN and Indian Institute of Technology (IIT), Roorkee - Department of Biotechnology
Downloads 32
22.

Identification of Potential Compounds Against Leishmaniasis Targeting the Small Subunit of Leishmania Donovani Nuclear DNA Primase through Ligand Based Virtual Screening and Simulation Studies

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
Assam University and Assam University
23.

The Constituents of Honey Propolis is a Boon for Alzheimer's Disease: A Computational Approach

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
Molecular Modeling Drug-design and Discovery Laboratory, BCSIR Laboratories, Chattogram, University of Chittagong, Molecular Modeling Drug-design and Discovery Laboratory, BCSIR Laboratories, Chattogram, Noakhali Science & Technology University, University of Science and Technology Chittagong, Molecular Modeling Drug-design and Discovery Laboratory, BCSIR Laboratories, Chattogram, Molecular Modeling Drug-design and Discovery Laboratory, BCSIR Laboratories, Chattogram and University of New South Wales
24.

Identification of Novel Potential Therapeutics Against Human PHD3 as a Drug Target for Type 2 Diabetes Mellitus

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
Dept. of Chemistry, Nizam College, Osmania University, Dept. of Chemistry, Nizam College, Osmania University, Dept. of Chemistry, Nizam College, Osmania University and Nizam College Osmania University
25.

Recent Advances in the Synthetic Chemistry and Application of Molecular Modeling for Different Aspects of The Golden Spice - Curcumin

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020 Last Revised: 16 Feb 2020
Working Paper Series
SPPSPTM, SVKM'S NMIMS, SPPSPTM, SVKM'S NMIMS and SPPSPTM, SVKM'S NMIMS
26.

Auto QSAR - a Fast Approach for the Creation and Application of QSAR Models Through Automation

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
Dr. Babasaheb Ambedkar Marathwada University, Independent, Dr. Babasaheb Ambedkar Marathwada University and Dr. Babasaheb Ambedkar Marathwada University
27.

A Structural Bioinformatics Study of Calcium Dependent Protein Kinase 6 (CDPK6) of Cryptosporidium Parvum for Identification of Novel Therapeutics

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Number of pages: 2 Posted: 07 Feb 2020 Last Revised: 10 Feb 2020
Working Paper Series
KIIT DEEMED TO BE UNIVERSITY, KIIT DEEMED TO BE UNIVERSITY and KIIT DEEMED TO BE UNIVERSITY
Downloads 19
28.

Mutational Landscape of KRAS Substitution at 12Th Position - A Systematic and Bioinformatics Approach

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
Vellore Institute of Technology (VIT), Vellore Institute of Technology, Vellore Institute of Technology, Vellore Institute of Technology, Vellore Institute of Technology, Vellore Institute of Technology and Qatar University - Department of Biomedical Sciences
29.

Gene Network Analysis and Computational Modelling of Proteins Causing 'Diabesity'

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
Vellore Institute of Technology (VIT), Vellore Institute of Technology, Vellore Institute of Technology, Vellore Institute of Technology and Qatar University - Department of Biomedical Sciences
30.

Role of Flavones in Ovarian Cancer Prevention by Insilco Approach

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020 Last Revised: 15 Feb 2020
Working Paper Series
National Institute of Technology warangal and Dr. Perugu. Shyam
31.

Synergistic Effect of Combination Therapy of Drug Discovery Using Structure Activity Relationship and Molecular Dynamics Simulation Approach

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
Independent
32.

QSAR Analysis of Camptothecin Analogs as Topoisomerase 1 Inhibitors using Fragmenting Group Based Technology

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
Amity University Mumbai - Amity Institute of Biotechnology, Amity Univeristy Maharashtra and NSRT
33.

Cell Wall Composition of the Riboflavin Over Producer Eremotheciumashbyii

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Number of pages: 8 Posted: 07 Feb 2020
Working Paper Series
Vels University, Vels University and Vels University
Downloads 16
34.

Machine Learning and Computational Approach to Repurposing FDA Approved Drugs

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
Independent
35.

Probing Interactions of a Competitive Inhibitor in the Active Site of Aldose Reductase

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
Department cum National Centre for Human Genome Studies & Research, Institute of Microbial Technology (CSIR) and Department cum National Centre for Human Genome Studies & Research
36.

Natural Hydroxycinnamic Acid Derivatives to Inhibit Cyclooxygenase-2 for Colorectal Cancer: Bridging Molecular Docking to Molecular Dynamics

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 06 Feb 2020 Last Revised: 10 Feb 2020
Working Paper Series
University of Science and Technology Chittagong, Molecular Modeling Drug-design and Discovery Laboratory, BCSIR Laboratories, Chattogram, University of Chittagong, Molecular Modeling Drug-design and Discovery Laboratory, BCSIR Laboratories, Chattogram, Noakhali Science & Technology University, Molecular Modeling Drug-design and Discovery Laboratory, BCSIR Laboratories, Chattogram, Molecular Modeling Drug-design and Discovery Laboratory, BCSIR Laboratories, Chattogram and University of New South Wales
37.

Blockchain Technology for Healthcare

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 05 Feb 2020
Working Paper Series
Independent
38.

Onco-Immunoinformatics: Homology Modeling, Molecular Docking of Monoclonal Antibodies with Their Receptors and Chemoinformatics of Novel Drug Design of Anti-Glut Drug Compound Conjugated Monoclonal Antibodies as a Novel Drug Discovery Approach

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 05 Feb 2020
Working Paper Series
Jawaharlal Nehru Technological University (JNTU) - JNTU College of Engineering, Kakinada (JNTUK) and SV National Institute of Technology Surat
39.

Identification of Novel Molecular Scaffolds as Inhibitors of SP2 Protein - An Insilico Approach

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 05 Feb 2020
Working Paper Series
Osmania University, Osmania University, Osmania University, Osmania University and Osmania University
40.

The Molecular Mechanism of Dicofol as an Endocrine Disruptor by Interacting With Androgen Receptor: Insights From Molecular Dynamics (MD) Simulations.

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 05 Feb 2020
Working Paper Series
Karnatak University and Karnatak University
41.

Computational Based Formulation Design

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 04 Feb 2020
Working Paper Series
Manipal Academy of Higher Education (MAHE) - Manipal College of Pharmaceutical Sciences
42.

Mechanistic Insights into Withanolides Action Against Cancer

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 03 Feb 2020
Working Paper Series
Indian Institute of Technology Delhi and Indian Institute of Technology Delhi
43.

Structural Insights and Binding Mechanism of Synthetic Homo-Palmatine and Homo-Berberine Molecules with P300 Hat Enzyme: A Molecular Dynamics Simulation Study

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 03 Feb 2020
Working Paper Series
Periyar University, Periyar University and Periyar University
44.

Synthesis and Characterization Some of Cyanopyridine, Cyanopyrans From 4′-Trifluromethyacetophenyl, 4′-Trifluromethoxyacetophenyl Derivative and Their Antimicrobial Activity

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 03 Feb 2020
Working Paper Series
Andhra University, ANDHRA UNIVERSITY, Pharmaceutical chemistry, Vignan Pharmacy College, Andhra University and Andhra University
45.

Caffeic Acid Phenethyl Ester and Withaferin-A Combination Selectively Inhibits Ternary Complex Formed by p53, Mortalin and PARP1

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 03 Feb 2020
Working Paper Series
Indian Institute of Technology (IIT), Delhi and Indian Institute of Technology Delhi
46.

Investigation of Intermolecular Interactions and Binding Mechanism of PU139 and PU141 Molecules With p300 HAT Enzyme via Molecular Docking, Molecular Dynamics Simulations and Binding Free Energy Analysis

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 03 Feb 2020
Working Paper Series
Periyar University, Periyar University and Periyar University
47.

Assessment of Anti-Venomous Property of Α-Crystallin Derived Peptides in Honey Bee Induced Venom Toxicity Using In-Silico and In-Vitro Method

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 03 Feb 2020
Working Paper Series
Manipal Academy of Higher Education (MAHE) - Manipal College of Pharmaceutical Sciences
48.

Molecular Design, Docking and Dynamic Studies of Novel B, C-Ring Truncated Deguelin Derivatives with Cyclin D1 and Cyclin E

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 30 Jan 2020
Working Paper Series
Dr. D. Y. Patil Biotechnology and Bioinformatics Institute, Dr. D. Y. Patil Vidyapeeth, Pune. and Dr. D. Y. Patil Biotechnology and Bioinformatics Institute, Dr. D. Y. Patil Vidyapeeth, Pune.
49.

Building Quantum Calculation-Based Protein Polarization Effect Into Protein-Inhibitor Binding Dynamics for Lead Molecule Prioritization

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 30 Jan 2020
Working Paper Series
University of Delhi and University of Delhi
50.

Design, Molecular Docking, ADME/T and Molecular Dynamics Simulation Studies of Huperzine A Analogues: Virtual Identification of NMDA Receptor Antagonists

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 30 Jan 2020
Working Paper Series
Independent