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ChemRN: Molecular Modelling (Topic)

1,049 Total downloads

Viewing: 1 - 50 of 96 papers

1.

Lopinavir as a Potential Inhibitor for SARS-CoV-2 Target Protein: A Molecular Docking Study

Number of pages: 8 Posted: 18 May 2020
Working Paper Series
Nowrosjee Wadia College, Abeda Inamdar Senior College and Abeda Inamdar Senior College
Downloads 132
2.

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 78
3.

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 62
4.

Synthesis of Quinolone Derivatives and Their Molecular Docking for Antiepileptic Activity

Chemistry International 6(4) (2020) 224-231
Number of pages: 8 Posted: 15 Apr 2020
Accepted Paper Series
Department of Chemistry, S. N. Govt. G. P. G. College Bhopal, Madhya Pradesh, India and Department of Chemistry, S. N. Govt. G. P. G. College Bhopal, Madhya Pradesh, India
Downloads 61
5.

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 51
6.

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 49
7.

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 40
8.

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 40
9.

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 37
10.

Molecular Design of Novel Carbon-Based Materials for CO 2 Capture by Swing Adsorption Processes

Proceedings of the 15th Greenhouse Gas Control Technologies Conference 15-18 March 2021
Number of pages: 8 Posted: 09 Apr 2021
Working Paper Series
Khalifa University - Research and Innovation Center on CO2 and hydrogen (RICH Center)., Khalifa University, Khalifa University of Science and Technology - Department of Chemical Engineering, Khalifa University, Khalifa University of Science and Technology and Research and Innovation Center on CO2 and hydrogen (RICH Center). Khalifa University.
Downloads 36
11.

Identifying Packing Features of Atoms with Distinct Dynamic Behaviors in Metallic Glass by Machine-Learning Method

Number of pages: 20 Posted: 30 Nov 2020
Working Paper Series
Chinese Academy of Sciences (CAS) - Institute of Physics, Chinese Academy of Sciences (CAS) - Institute of Physics, Beijing Computational Science Research Center and Chinese Academy of Sciences (CAS) - Institute of Physics
Downloads 33
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 30
13.

Molecular Simulation of Post-combustion Carbon Capture using Hydrotalcites

Proceedings of the 15th Greenhouse Gas Control Technologies Conference 15-18 March 2021
Number of pages: 11 Posted: 24 Mar 2021
Working Paper Series
University of Sheffield and University of Sheffield
Downloads 27
14.

Nitrogen Diffusion in Vacancy-Rich Ferrite and Austenite, from First Principles to Applications

Number of pages: 15 Posted: 06 Oct 2020
Working Paper Series
University of Warwick - Advanced Steel Research Centre, WMG and University of Warwick - Advanced Steel Research Centre, WMG
Downloads 25
15.

Enzyme Inhibitory Function and Phytochemical Profile of Inula Discoidea Plant Species with in Vitro Spectrophotometric Methods and in Silico Molecular Docking Analysis

Number of pages: 14 Posted: 29 Apr 2021
Working Paper Series
Mus Alparslan University - Department of Nursing, Dicle University, Bingol University, I?d?r University, I?d?r University, M S Ramaiah University of Applied Sciences and I?d?r University
Downloads 23
16.

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 23
17.

Dislocation Entangled Mechanisms and 3D-2D Interface in Copper-Graphene Nanocomposite Fabricated by High-Pressure Sintering

Number of pages: 25 Posted: 13 May 2021
Working Paper Series
National Institute of Foundry and Forge Technology - Department of Materials and Metallurgical Engineering, Polish Academy of Sciences - Institute of High Pressure Physics, Polish Academy of Sciences - Institute of High Pressure Physics, National Institute of Technology Rourkela - Department of Metallurgical and Materials Engineering, National Institute of Technology Rourkela, National Institute of Foundry and Forge Technology - Department of Materials and Metallurgical Engineering and National Institute of Foundry and Forge Technology - Department of Materials and Metallurgical Engineering
Downloads 22
18.

Optimization Scheme of the Orientation Relationship from Crystallographic Statistics of Variants and its Application to Lath Martensite

Number of pages: 48 Posted: 01 Jun 2020
Working Paper Series
Shanghai Jiao Tong University (SJTU) - School of Materials Science and Engineering, Shanghai Jiao Tong University (SJTU) - Institute of Materials Modification and Modelling, Shanghai Jiao Tong University (SJTU) - Institute of Materials Modification and Modelling, Shanghai Jiao Tong University (SJTU), Shanghai Jiao Tong University (SJTU) - School of Materials Science and Engineering and Shanghai Jiao Tong University (SJTU) - Institute of Materials Modification and Modelling
Downloads 20
19.

Phase Stability and Mechanical Properties of N-Metallic Carbides

Number of pages: 17 Posted: 07 Apr 2021
Working Paper Series
National University of Science and Technology MISiS, National University of Science and Technology MISiS, National University of Science and Technology MISiS and National University of Science and Technology MISiS
Downloads 20
20.

Defects and Properties in Polymorph of ZnO

Number of pages: 50 Posted: 26 Oct 2020
Working Paper Series
Addis Ababa University
Downloads 19
21.

Understanding Crystallization, Mechanical Properties and Reactivity of Multicomponent Bioactive Glasses Through Molecular Dynamics Simulations

Number of pages: 39 Posted: 19 Mar 2021
Working Paper Series
University of Modena and Reggio Emilia - Dipartimento di Scienze Chimiche e Geologiche, University of Modena and Reggio Emilia - Dipartimento di Ingegneria “Enzo Ferrari” and University of Modena and Reggio Emilia - Dipartimento di Scienze Chimiche e Geologiche
Downloads 18
22.

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 17
23.

Charge Transfer and Chemo-Mechanical Coupling in Respiratory Complex I

Number of pages: 57 Posted: 31 Jul 2019
Working Paper Series
Arizona State University (ASU) - School of Molecular Sciences, 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

Multiple version iconThere are 2 versions of this paper

Downloads 16
24.

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 14
25.

Theoretical Justification of a Purposeful Search of Potential Neurotropic Drugs

ScienceRise: Pharmaceutical Science, 4 (26), 4-17, 2020, doi: https://doi.org/10.15587/2519-4852.2020.210042
Number of pages: 14 Posted: 21 Oct 2020
Accepted Paper Series
National University of Pharmacy, National University of Pharmacy, Karazin Kharkiv National University, National University of Pharmacy, Belgorod State University, affiliation not provided to SSRN, affiliation not provided to SSRN, M. Sechenov First Moscow State Medical University (Sechenov University), National University of Pharmacy, National University of Pharmacy and National University of Pharmacy
Downloads 12
26.

Thiazole-5-Carboxylic Acid Derivatives as Potent Xanthine Oxidase Inhibitors: Design, Synthesis, in Vitro Evaluation and Molecular Modeling Studies

Ali Mr, Kumar S, Afzal O, Shalmali N, Sharma M, Bawa S, Development of 2-(Substituted Benzylamino)-4-Methyl-1, 3-Thia- Zole-5-Carboxylic Acid Derivatives As Xanthine Oxidase Inhibitors, 2016
Number of pages: 21 Posted: 10 Mar 2020
Working Paper Series
Guru nanak dev university, Guru Nanak Dev University (GNDU), Department of Pharmaceutical Sciences, Guru Nanak Dev University and Department of Pharmaceutical Sciences, Guru Nanak Dev University
Downloads 12
27.

Heterogeneous Yielding Mechanisms of Body Center Cubic Iron for High Resistance to Chemical Reaction-Induced Deterioration in Supercritical Water Environments: A Reactive Molecular Dynamics Study

Number of pages: 25 Posted: 26 Mar 2021
Working Paper Series
Tohoku University - Institute for Materials Research, Tohoku University - Institute for Materials Research, Tohoku University - Institute for Materials Research, Tohoku University - Institute for Materials Research, Tohoku University - Institute for Materials Research, Tohoku University - Institute for Materials Research, Tohoku University - Institute for Materials Research and Tohoku University - Institute for Materials Research
Downloads 11
28.

Nonisothermal Dissolution Kinetics on Mg17Al12 Intermetallic in Mg-Al Alloys

Number of pages: 17 Posted: 17 Mar 2021 Last Revised: 18 Mar 2021
Working Paper Series
University of Science and Technology Beijing
Downloads 10
29.

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 10
30.

Short- and Medium-Range Orders in Al 90Tb 10 Glass and Their Relation to the Structures of Competing Crystalline Phases

Number of pages: 30 Posted: 06 Oct 2020
Working Paper Series
Zhejiang University of Technology - Department of Applied Physics, Zhejiang University of Technology - Department of Applied Physics, Iowa State University - Ames Laboratory-USDOE, Iowa State University - Ames Laboratory-USDOE, Iowa State University - Ames Laboratory-USDOE and Iowa State University - Ames Laboratory-USDOE
Downloads 9
31.

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 7
33.

QSAR Analysis and Molecular Docking Study of Pyrrolo- and Pyridoquinolinecarboxamides With Diuretic Activity

ScienceRise: Pharmaceutical Science, 3 (31), 19-20, 2021, doi: https://doi.org/10.15587/2519-4852.2021.234493
Number of pages: 9 Posted: 14 Jul 2021
Accepted Paper Series
National University of Pharmacy, National University of Pharmacy, V.N. Karazin Kharkiv National University, National University of Pharmacy, Danylo Halytsky Lviv National Medical University, National University of Pharmacy and National University of Pharmacy
Downloads 7
34.

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
35.

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 6
36.

In Silico Protein Engineering: Methods and Tools

Recent Trends in Science and Technology-2018 (ISBN: 9788192952130). pp. 73-80. https://doi.org/10.5281/zenodo.4729855
Number of pages: 8 Posted: 06 May 2021
Accepted Paper Series
Saarland University and Christ College, Rajkot
Downloads 6
37.

Single-Molecule Charge Transport in Discrete, π-Stacked Pyridinium Dimers

Number of pages: 73 Posted: 22 Mar 2021
Working Paper Series
University of Illinois at Urbana-Champaign - Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, University of Illinois at Urbana-Champaign, University of Illinois at Urbana-Champaign - Department of Materials Science and Engineering and University of Illinois at Urbana-Champaign - Department of Chemical and Biomolecular Engineering
Downloads 6
38.

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 5
39.

Predicting Regulatory Motifs of Enzymes Using Machine Learning

Number of pages: 3 Posted: 15 Apr 2021
Working Paper Series
Independent
Downloads 5
40.

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 4
41.

Molecular Modelling Based Design and Synthesis of Donepezil Like Derivatives As Acetylcholinesterase Inhibitors

Number of pages: 61 Posted: 07 Feb 2020 Last Revised: 21 Jul 2021
Working Paper Series
Guru Nanak Dev University (GNDU) and Department of Pharmaceutical Sciences, Guru Nanak Dev University
Downloads 4
42.

The Accuracy of NMR Protein Structures in the Protein Data Bank

Number of pages: 29 Posted: 27 May 2021
Working Paper Series
University of Sheffield - Department of Molecular Biology and Biotechnology, University of Toronto - Department of Chemistry and University of Sheffield - Department of Molecular Biology and Biotechnology
Downloads 4
43.

A Theoretical Exploration of Single-Molecule Mixture Through Combinatorial Method

Number of pages: 11 Posted: 18 Feb 2021 Last Revised: 02 May 2021
Working Paper Series
Chinese Academy of Sciences (CAS) - Shanghai Institute of Organic Chemistry
Downloads 3
44.

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 3
45.

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 3
46.

Challenge Accepted – Paratope States in Solution Improve Structure Prediction and Docking

Number of pages: 32 Posted: 01 Jun 2021
Working Paper Series
University of Innsbruck - Center for Molecular Biosciences Innsbruck (CMBI), Roche Innovation Center Munich - Roche Pharma Research and Early Development, University of Innsbruck - Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck - Center for Molecular Biosciences Innsbruck (CMBI), Roche Innovation Center Munich - Roche Pharma Research and Early Development and University of Innsbruck - Center for Molecular Biosciences Innsbruck (CMBI)
Downloads 3
47.

On Prognosis of Changing of the Rate of Diffusion of Radiation Defects, Generated during Ion Implantation, with Increasing of Depth of their Penetration

Asian Journal of Mathematical Sciences, 2019
Number of pages: 8 Posted: 12 Apr 2021
Accepted Paper Series
Nizhny Novgorod State University
Downloads 3
48.

In Silico Modeling and Docking Studies on Methionine Sulfoxide Reductase A Protein

International Journal of Pharmaceutical & Biological Archives 2019; 10(1):52-59
Number of pages: 8 Posted: 25 Mar 2021
Accepted Paper Series
Osmania University (OU), Osmania University (OU), Russian Presidential Academy of National Economy and Public Administration (RANEPA) - Osmania University and Osmania University (OU)
Downloads 2
49.

In Silico Studies on 5-Hydroxytryptamine Receptor 1A: Modeling and Docking Studies

International Journal of Pharmaceutical & Biological Archives 2019; 10(1):43-51
Number of pages: 9 Posted: 25 Mar 2021
Accepted Paper Series
Osmania University (OU), Osmania University (OU), Russian Presidential Academy of National Economy and Public Administration (RANEPA) - Osmania University and Osmania University (OU)
Downloads 2
50.

Inference of Granger-Causal Relations in Molecular Systems — a Case Study of the Functional Hierarchy Among Actin Regulators in Lamellipodia

Number of pages: 61 Posted: 14 Jul 2021
Working Paper Series
University of Texas at Dallas - Department of Bioinformatics, University of Texas at Dallas - Department of Bioinformatics, University of Texas at Dallas - Department of Bioinformatics, University of Texas at Dallas - Department of Bioinformatics and University of Texas at Dallas - Department of Bioinformatics
Downloads 2