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ChemRN: Molecular Modelling (Topic)

249 Total downloads

Viewing: 1 - 50 of 60 papers

1.

Computational Research in T-Cell Receptor/Peptide/Major Histocompatibility Complex Interaction and Immunoinformatics

Number of pages: 8 Posted: 17 Jul 2018
Working Paper Series
UIC Barcelona; University of Oxford
Downloads 37
2.

Minimum Population Search, an Application to Molecular Docking

Gecontec: Revista Internacional de Gestión del Conocimiento y la Tecnología, Vol. 2 (3) 2014 ,
Number of pages: 16 Posted: 24 Sep 2014
Accepted Paper Series
Universidad de la Habana, Universidad de la Habana, Institute of Cybernetics, Mathematical and Physical (ICIMAF) and York University
Downloads 31
3.

Chemical Structure Optimization of Lupeol As ER-α and HER2 Inhibitor

Asian J Pharm Clin Res, Vol 11, Issue 6, 2018, 298-303
Number of pages: 6 Posted: 04 Aug 2018
Accepted Paper Series
Universitas Muhammadiyah Palangkaraya and Sebelas Maret University
Downloads 26
4.

Coalescence of Martensite Under Uniaxial Tension of Iron Crystallites by Molecular Dynamics Simulations

Number of pages: 20 Posted: 31 Jul 2019
Working Paper Series
Central South University - State Key Laboratory of Powder Metallurgy, Delft University of Technology - Department of Materials Science and Engineering and Delft University of Technology - Department of Materials Science and Engineering
Downloads 24
5.

Variable Transformations for Mathematical Model of Drug Release from a Swelling Hydrogel

Australian Journal of Basic and Applied Sciences, 10(7) Special 2016, Pages: 25-29
Number of pages: 5 Posted: 11 Jul 2017
Accepted Paper Series
Universiti Malaysia Terengganu (UMT) - School of Informatics & Applied Mathematics and Universiti Malaysia Terengganu (UMT) - Marine Management Sciences Research Group
Downloads 23
6.

Calculating Degree Based Multiplicative Topological Indices of Alcohol

Number of pages: 8 Posted: 04 Nov 2018
Working Paper Series
University of Central Punjab, Government College University- Faisalabad - Department of Mathematics, University of Sargodha - Department of Mathematics, Government College University- Faisalabad - Department of Applied Chemistry and Government College University- Faisalabad - Department of Mathematics
Downloads 22
7.

Charge Transfer and Chemo-Mechanical Coupling in Respiratory Complex I

CHEMJOURNAL-D-19-00691
Number of pages: 57 Posted: 31 Jul 2019
Working Paper Series
Arizona State University (ASU), City College of New York, University of Illinois at Urbana-Champaign, University of Lorraine, University of Illinois at Urbana-Champaign - Center for Biophysics and Computational Biology, City College of New York, Institute of Science and Technology (IST) Austria, University of Lorraine and Arizona State University (ASU) - School of Molecular Sciences
Downloads 13
8.

Electron Delocalization of Metal Electrons in Fe Complexes by Positronium Reactions

Science Direct Working Paper No S1574-0331(04)70363-X
Number of pages: 7 Posted: 01 Jun 2017 Last Revised: 16 Dec 2017
Working Paper Series
Polytechnic University of Milan - Dipartimento Ingegneria Nucleare and Polytechnic University of Milan - Dipartimento Ingegneria Nucleare
Downloads 13
9.

Design, Synthesis, Antimicrobial Evaluation, and Molecular Modeling Studies of Novel Indolinedione−Coumarin Molecular Hybrids

Number of pages: 31 Posted: 03 Feb 2020 Last Revised: 06 Feb 2020
Working Paper Series
Department of Pharmaceutical Sciences, Guru Nanak Dev University, Department of Pharmaceutical Sciences, Guru Nanak Dev University, Department of Pharmaceutical Sciences, Guru Nanak Dev University and Department of Pharmaceutical Sciences, Guru Nanak Dev University
Downloads 10
10.

Ab Initio Computation of Molecular Singlet-Triplet Energy Differences Using Auxiliary Field Monte Carlo

Science Direct Working Paper No S1574-0331(04)70424-5
Number of pages: 6 Posted: 31 May 2017 Last Revised: 16 Dec 2017
Working Paper Series
Hebrew University of Jerusalem - Chaim Weizmann Institute for Chemistry
Downloads 6
11.

Complete Spreading of Liquid Droplets on Heterogeneous Substrates: Simulations and Experiments

Science Direct Working Paper No S1574-0331(04)70337-9
Number of pages: 21 Posted: 31 May 2017 Last Revised: 16 Dec 2017
Working Paper Series
Materia Nova, Université de Mons-Hainaut - Centre de Recherche en Mod´elisation Moleculaire, Université de Mons-Hainaut - Centre de Recherche en Mod´elisation Moleculaire, Université de Mons-Hainaut - Laboratoire de Chimie Organique and Université de Mons-Hainaut - Centre de Recherche en Mod´elisation Moleculaire
Downloads 6
12.

Docking Based 3D-QSAR Modelling of the Thiophene Analogues as a PTP1B Inhibitors

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Number of pages: 1 Posted: 05 Feb 2020 Last Revised: 07 Feb 2020
Working Paper Series
Sri Aurobindo Institute of Pharmacy and Department Of Pharmacy Banasthali Vidyapith
Downloads 6
13.

Magnetic Moment of an Electron, its Spin and de Broglie Oscillations

Number of pages: 6 Posted: 02 Oct 2019
Working Paper Series
Independent and Independent
Downloads 6
14.

Preliminary investigation of drug re-purposing as a direction towards anti-Leishmanial drug discovery

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Number of pages: 1 Posted: 03 Feb 2020
Working Paper Series
BITS, Birla Institute of Technology and Science (BITS), Birla Institute of Technology and Science (BITS) and Birla Institute of Technology and Science (BITS)
Downloads 6
15.

Structure Transformations in Broken Symmetry Groups—Abstraction and Visualization

Symmetry 2018, 10(10), 440
Number of pages: 12 Posted: 15 Jan 2019
Accepted Paper Series
Russian Presidential Academy of National Economy and Public Administration (RANEPA), Russian Presidential Academy of National Economy and Public Administration (RANEPA) - Vladimir Branch, Vladimir State University and Russian Presidential Academy of National Economy and Public Administration (RANEPA)
Downloads 6
16.

An Improved Qspr Modeling of Hydrocarbon Dipole Moments

Science Direct Working Paper No S1574-0331(04)70189-7
Number of pages: 12 Posted: 07 Jun 2017 Last Revised: 06 Jan 2018
Working Paper Series
Scientifical Research Institute, Vostok Holding Innovation Company, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 5
17.

Application of Quantitative Structure-Retention Relationships (Qsrr) to a Set of Organic Bromo and Nitrile Derivatives

Science Direct Working Paper No S1574-0331(04)70395-1
Number of pages: 13 Posted: 31 May 2017 Last Revised: 16 Dec 2017
Working Paper Series
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional de La Plata - Departamento de Quimica
Downloads 4
18.

Density Functional Analysis of the Isomers of 3,6-Diphenyl-1, 2, 4, 5-Tetroxane Molecule

Science Direct Working Paper No S1574-0331(04)70080-6
Number of pages: 7 Posted: 24 May 2017 Last Revised: 02 Dec 2017
Working Paper Series
Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA, Universidad Nacional de La Plata - Departamento de Quimica and Universidad Nacional del Nordeste - Area de Fisicoquimica FACENA
Downloads 3
19.

Augmented Lagrangian Method for Order-N Electronic Structure

Science Direct Working Paper No S1574-0331(04)70428-2
Number of pages: 4 Posted: 31 May 2017 Last Revised: 16 Dec 2017
Working Paper Series
Hebrew University of Jerusalem - Department of Physical Chemistry and Hebrew University of Jerusalem - Chaim Weizmann Institute for Chemistry
Downloads 1
20.

Calculation of Total Molecular Electronic Energies from Correlation Weighting of Local Graph Invariants

Science Direct Working Paper No S1574-0331(04)70462-2
Number of pages: 12 Posted: 26 May 2017 Last Revised: 23 Dec 2017
Working Paper Series
Universidad Nacional de La Plata - Departamento de Quimica, Universidad Nacional de La Plata - Departamento de Quimica and Vostok Holding Innovation Company
Downloads 1
21.

3D-Qsar, Virtual Screening, and Docking Studies on Spiroindoline Derivatives as Tankyrase Inhibitors

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 04 Feb 2020
Working Paper Series
Nizam College Osmania University, Nizam College Osmania University, Nizam College Osmania University and Nizam College Osmania University
22.

A New Approach to Understand the Effect of Solvent on Protein-Ligand Binding Energies

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 04 Feb 2020
Working Paper Series
Independent
23.

Analysis of Chemoresistance Mutations and Allostery in Smoothened Receptor through Normal Mode Analysis

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 03 Feb 2020
Working Paper Series
Department of Biotechnology and Bioinformatics, Bishop Heber College, Department of Biotechnology and Bioinformatics, Bishop Heber College and Department of Biotechnology and Bioinformatics, Bishop Heber College
24.

Anticancer Drug Discovery from Natural Compounds: Identification of Molecular Fingerprints for Inhibition of Breast Cancer Resistance Protein (BCRP) by Monte Carlo Optimization and Machine Learning Approaches

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 03 Feb 2020
Working Paper Series
Laboratory of Drug Design and Discovery, Department of Pharmaceutical Sciences and Dr. Harisingh Gour University
25.

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
26.

cNMA and Fuzzy -Logic Based Ligand Screening for Preventing Myocardial Lipid Accumulation in Pressure-Overload Cardiac Hypertrophy and Metabolic Syndrome

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 04 Feb 2020
Working Paper Series
Nirmala College for Women and Independent
27.

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
28.

Emulgel Based Skin Delivery of Adapalene for Treatment of Acne

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 06 Feb 2020
Working Paper Series
St. Peter's Institute of Pharmaceutical Sciences, Independent, Independent and St. Peter's Institute of Pharmaceutical Sciences
29.

Enhanced Sublingual Permeation Of Losartan Potassium Through pH Partition Technique

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 06 Feb 2020
Working Paper Series
St. Peter's Institute of Pharmaceutical Sciences, St. Peter's Institute of Pharmaceutical Sciences, St. Peter's Institute of Pharmaceutical Sciences and St. Peter's Institute of Pharmaceutical Sciences
30.

Evaluating SERA 5 Competition for Sub-1 Mediated Cleavage of SERA 6 in Plasmodium Falciparum and Its Role in the Kinetics of Egress Using In-Silico Tools

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 04 Feb 2020
Working Paper Series
BITS Pilani, Hyderabad Campus, BITS Pilani, Hyderabad Campus and BITS, PIlani - Hyderabad campus
31.

Fragment Based Design, Synthesis and Biological Evaluation of Febuxostat-Indole Hybrids As Potent Xanthine Oxidase Inhibitors

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 03 Feb 2020
Working Paper Series
Department of Pharmaceutical Sciences, Guru Nanak Dev University and Department of Pharmaceutical Sciences, Guru Nanak Dev University
32.

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
33.

In Silico Screening and Biological Evaluation of Falcipain-2 Inhibitors as Potent Antimalarials

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 03 Feb 2020
Working Paper Series
Jamia Millia Islamia, Independent, Independent, Independent, Independent and Jamia Millia Islamia
34.

In-Silico Structure-Function Analysis of Hydrolase Enzyme Activity of Staphylococcus Lugdunensis

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 11 Feb 2020
Working Paper Series
Indian Institute of Technology (IIT), Roorkee - Department of Biotechnology, Indian Institute of Technology (IIT), Roorkee - Department of Biotechnology, Indian Institute of Technology (IIT), Roorkee - Department of Biotechnology, Indian Institute of Technology (IIT), Roorkee - Department of Biotechnology and Indian Institute of Technology (IIT), Roorkee - Department of Biotechnology
35.

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
Independent
36.

Insilico Approach for Identification of Novel Inhibitors Against SRNA9 Protein

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 18 Feb 2020
Working Paper Series
Dept. of Chemistry, Nizam College, Osmania University
37.

Interaction of Chlorin P6 and Chlorin P6-Histamine Conjugate With Bovine Serum Albumin: Molecular Docking Approach

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 04 Feb 2020
Working Paper Series
Barakatullah University Bhopal
38.

Luminescent Novel Calix[4]Arene Based Naphthalene as Drug for Anti-Cancer: A Versatile Material for Drug Design and Applications

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 04 Feb 2020 Last Revised: 20 Feb 2020
Working Paper Series
Department of Physics, Bhavan’s Shri I. L. Pandya Arts-Science and Smt. J. M. Shah Commerce College, Department of Chemistry,Bhavan’s Shree I.L.Pandya Arts-Science and Smt. J.M.Shah Commerce College and Department of Chemistry,Bhavan’s Shree I.L.Pandya Arts-Science and Smt. J.M.Shah Commerce College
39.

Machine Learning Based Virtual Screening and Molecular Docking to Predict TTN Protein Inhibitor for Preventing Dilated Cardiomyopathy

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 04 Feb 2020
Working Paper Series
Independent, Independent and Independent
40.

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
41.

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.
42.

Molecular Docking and Simulation Study to Identify Novel Potent Inhibitors Against FmtA in Staphylococcus Aureus

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 04 Feb 2020
Working Paper Series
Indian Institute of Technology Roorkee, Indian Institute of Technology Roorkee, Indian Institute of Technology Roorkee, York University and Indian Institute of Technology Roorkee
43.

Molecular Docking Study and Hirshfeld Surface Analysis of Formamide Derivative

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020 Last Revised: 10 Feb 2020
Working Paper Series
Kadi Sarva Vishwavidyalaya University - LDRP INSTITUTE OF TECHNOLOGY & RESEARCH, Department of Physics, M.G.Science Institute and Department of Physics, Bhavan’s Shri I. L. Pandya Arts-Science and Smt. J. M. Shah Commerce College
44.

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
45.

Molecular Modeling and Docking Studies of Antimicrobial Heterocyclic Compounds

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 06 Feb 2020
Working Paper Series
Sathyabama Institute of Science and Technology and Independent
46.

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
47.

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
48.

Probing Phytochemicals As Prospective Antiviral Agents Against HIV-1 Protease Through Structure-Based Virtual Screening and Molecular Dynamics Simulations

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 04 Feb 2020 Last Revised: 08 Feb 2020
Working Paper Series
Berhampur University, BERHAMPUR UNIVERSITY and BERHAMPUR UNIVERSITY
49.

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
50.

Small Molecule Identification and Differentially Expressed Gene Profiling - a Machine Learning Approach for Treating Depression Influenced Cardiomyopathy

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 04 Feb 2020
Working Paper Series
Independent, Independent and Independent