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0307 Interfacial tension of water transporting in graphite nano pore

The Proceedings of the Fluids engineering conference, 2010-10, Vol.2010, p.111-112

2010

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0701 Molecular dynamics simulation of nano-contact between a diamond cutting tool and a copper surface

Proceedings of International Conference on Leading Edge Manufacturing in 21st century : LEM21, 2015, Vol.2015.8, p.0701-1-0701-5

2015

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{1 0 −1 2} twin boundaries migration accompanied by void in magnesium

Computational materials science, 2020-11, Vol.184, p.109857, Article 109857

2020

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1.09 - Molecular Dynamics

Comprehensive Nuclear Materials, 2012, p.249-265

2012

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1,1-Diarylalkenes as anticancer agents: Dual inhibitors of tubulin polymerization and phosphodiesterase 4

Bioorganic & medicinal chemistry, 2011-11, Vol.19 (21), p.6356-6374

2011

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1.16 - Molecular Dynamics Simulations in Polymer Science: Methods and Main Results

Polymer Science: A Comprehensive Reference, 10 Volume Set, 2012, p.417-460

Khalatur, P.G.

2012

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1,2,3,4-Tetrahydrobenzo[h][1,6]naphthyridines as a new family of potent peripheral-to-midgorge-site inhibitors of acetylcholinesterase: Synthesis, pharmacological evaluation and mechanistic studies

European journal of medicinal chemistry, 2014-02, Vol.73, p.141-152

2014

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1,2,3-Triazole Derivatives as Novel Antifibrinolytic Drugs

International journal of molecular sciences, 2022-11, Vol.23 (23), p.14942

2022

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1,2,4-triazole-derived carbene complexes of gold: characterization, solid-state aggregation and ligand disproportionation

Dalton transactions : an international journal of inorganic chemistry, 2015-09, Vol.44 (34), p.15157-15165

2015

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1,2,4 triazolo[1,5-a] pyrimidin-7-ones as novel SARS-CoV-2 Main protease inhibitors: In silico screening and molecular dynamics simulation of potential COVID-19 drug candidates

Biophysical chemistry, 2020-12, Vol.267, p.106478-106478, Article 106478

2020

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[1,2,4]Triazolo[1,5‑a]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration

Journal of medicinal chemistry, 2020-11, Vol.63 (21), p.12887-12910

2020

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1,2,4-Triazolo[1,5- a ]pyrimidines as a Novel Class of Inhibitors of the HIV-1 Reverse Transcriptase-Associated Ribonuclease H Activity

Molecules (Basel, Switzerland), 2020-03, Vol.25 (5), p.1183

2020

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A [1 + 2] cycloaddition instead of usual [2 + 3] cycloaddition between the B12N12 cluster and methyl azide: Potential energy surface calculations and Born–Oppenheimer molecular dynamics simulations

Progress in reaction kinetics and mechanism, 2020-01, Vol.45

2020

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1,2-Diaryl-2-hydroxyiminoethanones as Dual COX-1 and β-Amyloid Aggregation Inhibitors: Biological Evaluation and In Silico Study

Chemical biology & drug design, 2015-04, Vol.85 (4), p.494-503

2015

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1,2-Dichloroethane in Haloalkane Dehalogenase Protein and in Water Solvent: A Case Study of the Confinement Effect on Structural and Dynamical Properties

The journal of physical chemistry. B, 2009-03, Vol.113 (11), p.3257-3263

2009

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1.21 Computation of Structure, Dynamics, and Thermodynamics of Proteins

Comprehensive Biophysics, 2012, p.494-513

2012

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1,3,5‐Tris(4‐bromophenyl)benzene prenucleation clusters from metadynamics

Acta crystallographica. Section C, Crystal structure communications, 2014-02, Vol.70 (2), p.132-136

2014

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1,3-Disubstituted-4-Aminopyrazolo [3, 4-d] Pyrimidines, a New Class of Potent Inhibitors for Phospholipase D

Chemical biology & drug design, 2014-09, Vol.84 (3), p.270-281

2014

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1,3-Oxazole-based selective picomolar inhibitors of cytosolic human carbonic anhydrase II alleviate ocular hypertension in rabbits: Potency is supported by X-ray crystallography of two leads

Bioorganic & medicinal chemistry, 2017-09, Vol.25 (17), p.4560-4565

2017

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1,3‐propanediol binds deep inside the channel to inhibit water permeation through aquaporins

Protein science, 2016-02, Vol.25 (2), p.433-441

2016

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1.34 Tflops Molecular Dynamics Simulation for NaCl with a Special-Purpose Computer: MDM

ACM/IEEE SC 2000 Conference (SC'00), 2000, p.54-54

2000

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1,4-Disubstituted 1H-1,2,3-Triazole Containing Peptidotriazolamers: A New Class of Peptidomimetics With Interesting Foldamer Properties

Frontiers in chemistry, 2019-03, Vol.7, p.155-155

2019

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1,4-Phenylenediamine-based Schiff bases as eco-friendly and efficient corrosion inhibitors for mild steel in HCl medium: Experimental and theoretical approaches

Journal of electroanalytical chemistry (Lausanne, Switzerland), 2024-02, Vol.955, p.118052, Article 118052

2024

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The 1.9Å crystal structure of Prp20p from Saccharomyces cerevisiae and its binding properties to Gsp1p and histones

Journal of structural biology, 2011-04, Vol.174 (1), p.213-222

2011

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1-Alkanols and membranes: A story of attraction

Biochimica et biophysica acta, 2007-11, Vol.1768 (11), p.2899-2913

2007

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0307 Interfacial tension of water transporting in graphite nano pore

0701 Molecular dynamics simulation of nano-contact between a diamond cutting tool and a copper surface

{1 0 −1 2} twin boundaries migration accompanied by void in magnesium

1.09 - Molecular Dynamics

1,1-Diarylalkenes as anticancer agents: Dual inhibitors of tubulin polymerization and phosphodiesterase 4

1.16 - Molecular Dynamics Simulations in Polymer Science: Methods and Main Results

1,2,3,4-Tetrahydrobenzo[h][1,6]naphthyridines as a new family of potent peripheral-to-midgorge-site inhibitors of acetylcholinesterase: Synthesis, pharmacological evaluation and mechanistic studies

1,2,3-Triazole Derivatives as Novel Antifibrinolytic Drugs

1,2,4-triazole-derived carbene complexes of gold: characterization, solid-state aggregation and ligand disproportionation

1,2,4 triazolo[1,5-a] pyrimidin-7-ones as novel SARS-CoV-2 Main protease inhibitors: In silico screening and molecular dynamics simulation of potential COVID-19 drug candidates

[1,2,4]Triazolo[1,5‑a]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration

1,2,4-Triazolo[1,5- a ]pyrimidines as a Novel Class of Inhibitors of the HIV-1 Reverse Transcriptase-Associated Ribonuclease H Activity

A [1 + 2] cycloaddition instead of usual [2 + 3] cycloaddition between the B12N12 cluster and methyl azide: Potential energy surface calculations and Born–Oppenheimer molecular dynamics simulations

1,2-Diaryl-2-hydroxyiminoethanones as Dual COX-1 and β-Amyloid Aggregation Inhibitors: Biological Evaluation and In Silico Study

1,2-Dichloroethane in Haloalkane Dehalogenase Protein and in Water Solvent: A Case Study of the Confinement Effect on Structural and Dynamical Properties

1.21 Computation of Structure, Dynamics, and Thermodynamics of Proteins

1,3,5‐Tris(4‐bromophenyl)benzene prenucleation clusters from metadynamics

1,3-Disubstituted-4-Aminopyrazolo [3, 4-d] Pyrimidines, a New Class of Potent Inhibitors for Phospholipase D

1,3-Oxazole-based selective picomolar inhibitors of cytosolic human carbonic anhydrase II alleviate ocular hypertension in rabbits: Potency is supported by X-ray crystallography of two leads

1,3‐propanediol binds deep inside the channel to inhibit water permeation through aquaporins

1.34 Tflops Molecular Dynamics Simulation for NaCl with a Special-Purpose Computer: MDM

1,4-Disubstituted 1H-1,2,3-Triazole Containing Peptidotriazolamers: A New Class of Peptidomimetics With Interesting Foldamer Properties

1,4-Phenylenediamine-based Schiff bases as eco-friendly and efficient corrosion inhibitors for mild steel in HCl medium: Experimental and theoretical approaches

The 1.9Å crystal structure of Prp20p from Saccharomyces cerevisiae and its binding properties to Gsp1p and histones

1-Alkanols and membranes: A story of attraction

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