S. T. Moin

发表

Active site characterization and structure based 3D-QSAR studies on non-redox type 5-lipoxygenase inhibitors.

Zaheer Ul-Haq, Naveed Khan, Syed Kashif Zafar, 2016, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.

Evaluation of a sesquiterpene as possible drug lead against gelatinases via molecular dynamics simulations

S. T. Moin, Sehrish Jamal, Ayaz Ahmed, 2020, Journal of biomolecular structure & dynamics.

A quantum mechanical charge field molecular dynamics study of Fe(2+) and Fe(3+) ions in aqueous solutions.

B. Randolf, B. Rode, T. Hofer, 2010, Inorganic chemistry.

Template-based structure prediction and molecular dynamics simulation study of two mammalian Aspartyl-tRNA synthetases.

R. Sattar, Zaheer Ul-Haq, S. T. Moin, 2010, Journal of molecular graphics & modelling.

Solvent-free 1H-tetrazole, 1,2,5,6-tetrahydronicotinonitrile and pyrazole synthesis using quinoline based ionic fluoride salts (QuFs): thermal and theoretical studies

A. Hameed, S. T. Moin, K. Khan, 2015 .

2-Arylquinazolin-4(3H)-ones: A new class of α-glucosidase inhibitors.

S. T. Moin, M. Choudhary, S. Saad, 2015, Bioorganic & medicinal chemistry.

Dynamics of metal binding and mutation in yybP–ykoY riboswitch of Lactococcus lactis

S. T. Moin, M. Iqbal, 2022, RSC advances.

Interaction of Phthalates with Lipid Bilayer Membranes.

L. Monticelli, S. T. Moin, Roshani M. Shrestha, 2022, The journal of physical chemistry. B.

Probing New DABCO-F Based Ionic Liquids as Catalyst in Organic Synthesis

S. T. Moin, A. Hameed, Mariya al-Rashida, 2022, Journal of Molecular Structure.

N,N-Dimethylpyridin-4-amine (DMAP) based ionic liquids: evaluation of physical properties via molecular dynamics simulations and application as a catalyst for Fisher indole and 1H-tetrazole synthesis

A. Hameed, S. T. Moin, Shakil Ahmed, 2017 .

Identification of Histone Deacetylase (HDAC) as a drug target against MRSA via interolog method of protein‐protein interaction prediction

S. S. Azam, R. Uddin, S. T. Moin, 2017, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.

Molecular dynamics simulations of fluoroethylene carbonate and vinylene carbonate as electrolyte additives for Li-ion batteries

S. T. Moin, Faiza Nazar, 2022, Molecular Simulation.

Dynamic Profiling of β-Coronavirus 3CL Mpro Protease Ligand-Binding Sites

Eunice E. Cho, A. Ramanathan, A. Pandini, 2021, J. Chem. Inf. Model..

Inter-Subunit Dynamics Controls Tunnel Formation During the Oxygenation Process in Hemocyanin Hexamers

Junqi Yin, D. Bhowmik, S. Haider, 2021, Frontiers in Molecular Biosciences.

Solvent-free click chemistry for tetrazole synthesis from 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU)-Based fluorinated ionic liquids, their micellization, and density functional theory studies

Muhammad Imran Malik, A. Hameed, S. T. Moin, 2014 .

Hydration facilitates oxygenation of hemocyanin: perspectives from molecular dynamics simulations

S. T. Moin, Syed Abid Ali, Khair Bux, 2018, European Biophysics Journal.

Hydration of the cyanide ion: an ab initio quantum mechanical charge field molecular dynamics study.

T. Hofer, S. T. Moin, 2014, Physical chemistry chemical physics : PCCP.

Ionized CO2 and SO2 in aqueous environment: Ab initio QMCF-MD studies

B. Rode, S. T. Moin, A. Weiss, 2014 .

Carbon dioxide in aqueous environment—A quantum mechanical charge field molecular dynamics study

B. Randolf, B. Rode, T. Hofer, 2011 .

Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study

Thomas S. Hofer, Syed Tarique Moin, Bernhard R. Randolf, 2011, J. Comput. Chem..

Syntheses of 4,6-dihydroxypyrimidine diones, their urease inhibition, in vitro, in silico, and kinetic studies.

S. T. Moin, M. Choudhary, Ajmal Khan, 2017, Bioorganic chemistry.

Analgesic and antioxidant activity of mangiferin and its derivatives: the structure activity relationship.

S. T. Moin, M. Ali, S. Faizi, 2005, Biological & pharmaceutical bulletin.

Genomic analysis of Chryseobacterium indologenes and conformational dynamics of the selected DD-peptidase.

M. Shahzad, S. S. Hassan, S. T. Moin, 2022, Research in microbiology.

Distinct Binding Pattern of nor-NOHA Inhibitor to Liver Arginase in Aqueous Solution - Perspectives from Molecular Dynamics Simulations

Rubina, S. T. Moin, Zobia Naz, 2022, Journal of Molecular Liquids.

Hydration of iron-porphyrins: ab initio quantum mechanical charge field molecular dynamics simulation study.

T. Hofer, S. T. Moin, 2017, Physical chemistry chemical physics : PCCP.

Synthesis and in vitro α-chymotrypsin inhibitory activity of 6-chlorobenzimidazole derivatives.

Rabia Farooq, S. T. Moin, Atta-ur-rahman, 2016, Bioorganic & medicinal chemistry.

Zinc- and copper-porphyrins in aqueous solution - two similar complexes with strongly contrasting hydration.

T. Hofer, S. T. Moin, 2016, Molecular bioSystems.

Exploring interfacial dynamics in homodimeric S-ribosylhomocysteine lyase (LuxS) from Vibrio cholerae through molecular dynamics simulations

T. Hofer, S. T. Moin, Khair Bux, 2021, RSC advances.

Highly selective enrichment of phosphopeptides using poly(dibenzo-18-crown-6) as a solid-phase extraction material.

M. Rainer, G. Bonn, S. T. Moin, 2019, Biomedical chromatography : BMC.

Hydration of porphyrin and Mg-porphyrin: ab initio quantum mechanical charge field molecular dynamics simulations.

T. Hofer, S. T. Moin, 2014, Molecular bioSystems.

Solvation of cholesterol in different solvents: a molecular dynamics simulation study.

S. T. Moin, Khair Bux, 2019, Physical chemistry chemical physics : PCCP.

Molecular dynamics simulation of Axillaridine–A: A potent natural cholinesterase inhibitor

Zaheer Ul-Haq, S. T. Moin, M. Iqbal Choudhary, 2009, Journal of enzyme inhibition and medicinal chemistry.

Sulfur dioxide in water: structure and dynamics studied by an ab initio quantum mechanical charge field molecular dynamics simulation.

B. Randolf, B. Rode, T. Hofer, 2011, Inorganic chemistry.

Hydration modulates oxygen channel residues for oxygenation of cysteine dioxygenase: Perspectives from molecular dynamics simulations.

Pemra Ozbek, S. T. Moin, M. Tariq, 2021, Journal of molecular graphics & modelling.

Dynamic changes in the secondary structure of ECE-1 and XCE account for their different substrate specificities

Zaheer-ul-Haq, Zaheer Ul-Haq, S. T. Moin, 2012, BMC Bioinformatics.

Dynamic changes in the secondary structure of ECE-1 and XCE account for their different substrate specificities

Syed Tarique Moin, Zaheer-ul-Haq, Sadaf Iqbal, 2012, BMC Bioinformatics.

Dynamics of ligand exchange mechanism at Cu(II) in water: an ab initio quantum mechanical charge field molecular dynamics study with extended quantum mechanical region.

B. Rode, T. Hofer, S. T. Moin, 2013, The Journal of chemical physics.

Molecular dynamics simulation of mammalian 15S-lipoxygenase with AMBER force field

R. Sattar, T. Hofer, Zaheer Ul-Haq, 2011, European Biophysics Journal.

Interaction of gentamicin and gentamicin-AOT with poly-(lactide-co-glycolate) in a drug delivery system - density functional theory calculations and molecular dynamics simulation.

J. Anwar, S. T. Moin, S. Duran, 2023, Biophysical chemistry.

Structure and dynamics of 5-lipoxygenase and its complexes — a molecular dynamics simulation study

S. T. Moin, S. Duran, 2023, Journal of Molecular Modeling.

Hydration of Closely Related Manganese and Magnesium Porphyrins in Aqueous Solutions: Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation Study.

T. Hofer, S. T. Moin, Zobia Naz, 2019, The journal of physical chemistry. B.

Piperidinium‐Based Deep Eutectic Solvents: Efficient and Sustainable Eco‐Friendly Medium for One‐Pot N ‐Heterocycles Synthesis

Hafiza Amna Younus, A. Hameed, S. T. Moin, 2020 .

Morpholinium and Piperidinium Based Deep Eutectic Solvents for Synthesis of Pyrazole‐5‐Carbonitriles, Indoles and Tetrazoles: Bulk PropertiesviaMolecular Dynamics Simulations

Abdul Hameed, A. Hameed, S. T. Moin, 2018, ChemistrySelect.

Understanding LuxS-based quorum sensing and its inhibition – molecular dynamics simulation study

S. T. Moin, Ayaz Ahmed, N. Syed, 2018 .

Hydration facilitates oxygenation of hemocyanin: perspectives from molecular dynamics simulations

S. T. Moin, S. A. Ali, Khair Bux, 2018, European Biophysics Journal.

An ab initio quantum mechanical charge field molecular dynamics simulation of hydrogen peroxide in water

B. Randolf, B. Rode, T. Hofer, 2012 .

Oligomeric states of an Influenza-encoded PB1-F2 viroporin

S. Haider, S. T. Moin, Sehrish Jamal, 2023, bioRxiv.

Activation of TrkB receptors by NGFβ mimetic peptide conjugated polymersome nanoparticles.

B. Hausott, T. Newman, S. T. Moin, 2012, Nanomedicine : nanotechnology, biology, and medicine.

Carbazole‐Linked 1,2,3‐Triazoles: In Vitro β ‐Glucuronidase Inhibitory Potential, Kinetics, and Molecular Docking Studies

S. T. Moin, M. Choudhary, S. Iqbal, 2019, ChemistrySelect.

Deciphering Structural and Dynamical Properties of Hydrated Cobalt Porphyrins via Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation

T. Hofer, S. T. Moin, Sehrish Jamal, 2023, The journal of physical chemistry. B.

Hydration of the cyanide ion: an ab initio quantum mechanical charge field molecular dynamics study.

T. Hofer, S. T. Moin, 2014, Physical chemistry chemical physics : PCCP.

Dynamics of ligand exchange mechanism at Cu(II) in water: an ab initio quantum mechanical charge field molecular dynamics study with extended quantum mechanical region.

B. Rode, T. Hofer, S. T. Moin, 2013, The Journal of chemical physics.

Synthesis of sensitive novel dual Signaling pyridopyrimidine-based fluorescent “turn off” chemosensors for anions determination

R. Boqué, A. Hameed, S. T. Moin, 2020 .