DR. Safwat Sayed Abdelazeim Abdellatif
Research Scientist II
CIPR
abdelazeim@kfupm.edu.saReactions of [NH3+·, H2O] with carbonyl compounds: A McLafferty rearrangement within a complex?
Thermochemical Properties of the Ammonia−Water Ionized Dimer Probed by Ion−Molecule Reactions
DOI: 10.1021/jp045425c
CO migration pathways in cytochrome P450cam studied by molecular dynamics simulations
DOI: 10.1110/ps.062374707
Insight into the apoptosis-inducing action of α-bisabolol towards malignant tumor cells: Involvement of lipid rafts and Bid
Targeting STAT1 by myricetin and delphinidin provides efficient protection of the heart from ischemia/reperfusion-induced injury
Zinc-Homocysteine binding in cobalamin-dependent methionine synthase and its role in the substrate activation: DFT, ONIOM, and QM/MM molecular dynamics studies
DOI: 10.1002/jcc.21895
Unprocessed viral DNA could be the primary target of the HIV-1 integrase inhibitor Raltegravir
In silico and in vitro comparison of HIV-1 subtypes B and CRF02-AG integrases susceptibility to integrase strand transfer inhibitors
DOI: 10.1155/2012/548657
Higher order structural effects stabilizing the reverse watson-crick guanine-cytosine base pair in functional RNAs
DOI: 10.1093/nar/gkt800
MDcons: Intermolecular contact maps as a tool to analyze the interface of protein complexes from molecular dynamics trajectories
Direct interaction of natural and synthetic catechins with signal transducer activator of transcription 1 affects both its phosphorylation and activity
DOI: 10.1111/febs.12618
Structural basis for the recognition in an idiotype-anti-idiotype antibody complex related to celiac disease
Tethering Metal Ions to Photocatalyst Particulate Surfaces by Bifunctional Molecular Linkers for Efficient Hydrogen Evolution
Molecular dynamics characterization of five pathogenic factor X mutants associated with decreased catalytic activity
DOI: 10.1021/bi500770p
Well-Defined Surface Species [(≡Si - O -)W(=O)Me3] Prepared by Direct Methylation of [(≡Si - O -)W(=O)Cl3], a Catalyst for Cycloalkane Metathesis and Transformation of Ethylene to Propylene
DOI: 10.1021/cs5020749
Atomic-resolution structures of discrete stages on the reaction coordinate of the [Fe4S4] enzyme IspG (GcpE)
Mechanistic insights into the reductive dehydroxylation pathway for the biosynthesis of isoprenoids promoted by the IspH enzyme
DOI: 10.1039/c5sc01693b
Biochemical stability and molecular dynamic characterization of Aspergillus fumigatus cystathionine γ-lyase in response to various reaction effectors
The D173G mutation in ADAMTS-13 causes a severe form of congenital thrombotic thrombocytopenic purpura: A clinical, biochemical and in silico study
DOI: 10.1160/TH15-02-0119
A targeted DNA substrate mechanism for the inhibition of HIV-1 integrase by inhibitors with antiretroviral activity
Investigation of Surface Alkylation Strategy in SOMC: In Situ Generation of a Silica-Supported Tungsten Methyl Catalyst for Cyclooctane Metathesis
Limits for Recombination in a Low Energy Loss Organic Heterojunction
Docking and 3D-QSAR Studies on Some HCV NS5b Inhibitors
Effect of ortho -substituted aniline on the corrosion protection of aluminum in 2 mol/L H2SO4 solution
Dynamics, Aggregation, and Interfacial Properties of the Partially Hydrolyzed Polyacrylamide Polymer for Enhanced Oil Recovery Applications: Insights from Molecular Dynamics Simulations
Compact, flexible conducting polymer/graphene nanocomposites for supercapacitors of high volumetric energy density
Molybdenum Nitride Nanocrystals Anchored on Phosphorus-Incorporated Carbon Fabric as a Negative Electrode for High-Performance Asymmetric Pseudocapacitor
Molecular and electronic structure elucidation of Fe2+/Fe3+ complexed chelators used in iron sulphide scale removal in oil and gas wells
DOI: 10.1002/cjce.23463
Molecular simulation of kerogen-water interaction: Theoretical insights into maturity
Photophysical and photocatalytic properties of structurally modified UiO-66
Revisiting OPLS-AA Force Field for the Simulation of Anionic Surfactants in Concentrated Electrolyte Solutions
Crystalizing the interface – The first X-Ray structure of an oil/surfactant/brine transition layer
Boosting the efficiency of water oxidation via surface states on hematite photoanodes by incorporating Bi3+ions
DOI: 10.1039/d0se00664e
Studies of interaction between bitumen and thermochemical fluid (TCF): Insights from experiment and molecular dynamics simulations
Highly Efficient Permeation and Separation of Gases with Metal-Organic Frameworks Confined in Polymeric Nanochannels
Design and synthesis of two new terbium and europium complex-based luminescent probes for the selective detection of zinc ions
DOI: 10.1002/bio.3883
Electrochemical and Computational Insights on the Application of Expired Metformin Drug as a Novel Inhibitor for the Sweet Corrosion of C1018 Steel
Structures, energetics, and kinetics of H-atom abstraction from methyl propionate by molecular oxygen: Ab initio and DFT investigations
Experimental and Theoretical Investigation of the Synergy Effect of Zr and Ce on the Catalytic Efficiency of NiMoS Grafted on SBA-15 for Oil Hydrodesulfurization
(E)-2-styryl-1H-benzo[d]imidazole as novel green corrosion inhibitor for carbon steel: Experimental and computational approach
Mechanistic insights of the degradation of an O-anisidine carcinogenic pollutant initiated by OH radical attack: theoretical investigations
DOI: 10.1039/d0nj06248k
Antiscaling Evaluation and Quantum Chemical Studies of Nitrogen-Free Organophosphorus Compounds for Oilfield Scale Management
Specificity and Synergy at the Oil-Brine Interface: New Insights from Experiments and Molecular Dynamics Simulations
A W1 computational study on the kinetics of initial pyrolysis of a biodiesel model: Methyl propanoate
DOI: 10.1039/d1nj03636j
Phase Behavior and Interfacial Properties of Salt-Tolerant Polymers: Insights from Molecular Dynamics Simulations
Investigation of the Antiscaling Performance of Phosphonated Chitosan for Upstream Petroleum Industry Application
Phosphate ions interfacial drift layer to improve the performance of CoFe−Prussian blue hematite photoanode toward water splitting
Highly exfoliated Ti3C2T: X MXene nanosheets atomically doped with Cu for efficient electrochemical CO2reduction: An experimental and theoretical study
DOI: 10.1039/d1ta09471h
N-Vinyl Caprolactam/Maleic-Based Copolymers as Kinetic Hydrate Inhibitors: The Effect of Internal Hydrogen Bonding
Solvent-free synthesis and characterization of Ca2+-doped UiO-66(Zr) as heterogeneous catalyst for esterification of oleic acid with methanol: a joint experimental and computational study
Phosphonated Lower-Molecular-Weight Polyethyleneimines as Oilfield Scale Inhibitors: An Experimental and Theoretical Study
Three new turn-on fluorescent sensors for the selective detection of Zn2+: Synthesis, properties and DFT studies
A sustainable approach to synthesize phosphonated chitosan using ball milling and its application for oilfield scale management
DOI: 10.1039/d2gc02102a
In Silico Band-Gap Engineering of Cr2C MXenes as Efficient Photocatalysts for Water-Splitting Reactions
Turn-on fluorescent sensors for nanomolar detection of zinc ions: Synthesis, properties and DFT studies
Calcite-Brine Interface and Its Implications in Oilfield Applications: Insights from Zeta Potential Experiments and Molecular Dynamics Simulations
Mechanistic Insights into the High Selectivity and Photocatalytic Activity of Brookite TiO2 toward NOX Abatement
Scalable nitrogen-enriched porous sub-100 nm graphitic carbon nanocapsules for efficient oxygen reduction reaction in different media
DOI: 10.1039/d3gc01790g
Influence of Rock Firing on the Wettability of Clay-Rich Sandstones
Review on Applications of Ionic Liquids (ILs) for Bitumen Recovery: Mechanisms, Challenges, and Perspectives
Impact of wettability on storage and recovery of hydrogen gas in the lesueur sandstone formation (Southwest hub project, Western Australia)
Density Functional Theory Study of Inducing Piezoelectric Response via Functionalization of a Sc2C Nanosheet: Implications for Energy Conversion and Storage
Wettability of water-H2-quartz and water-H2-calcite experiment and molecular dynamics simulations: Critical assessment
Investigating the role of [PF6]− and [BF4]− based ionic liquids for enhanced oil recovery in carbonate reservoirs: Experimental and molecular simulation insights
Ab initio calculations on structure and stability of BN/CC isosterism in azulene
Wettability of Caprock-H2-Water: Insights from Molecular Dynamic Simulations and Sessile-Drop Experiment
Effect of nanomaterials functionality on the acidic crude oil: Wettability and oil recovery studies
BiVO4 Photoanode with NiV2O6 Back Contact Interfacial Layer for Improved Hole-Diffusion Length and Photoelectrochemical Water Oxidation Activity
Effect of Imidazolium-Based Ionic Liquids on the Sandstone Reservoir’s Wettability: Implications for CO2 Geo-Storage
The Influence of CH4 and CO2 on the Interfacial Tension of H2-Brine, Water-H2-Rock Wettability, and Their Implications on Geological Hydrogen Storage
Efficient adsorption of methyl red, methyl orange and bromothymol blue by polyamine resin: Role of linearity and size of carboxylate in enhanced encapsulation and molecular matching
Dinitrophenyl and NBD platforms based fluorescent sensors for nanomolar detection of zinc ions: Synthesis, zinc ions sensing and DFT studies
Transition Metal Ions in Solution: Complexed Ion Speciation at the Air-Liquid Interface
Phosphonated Inulin as an Eco-Friendly Thermally Stable Scale Inhibitor for the Oil and Gas Industry: Synthesis, Characterization, Efficacy, and Molecular Insights
Influence of halide anions on the performance of imidazolium ionic liquids for enhanced oil recovery from carbonate formations: Experimental and molecular simulation insights
Organic Molecule Adsorption on Barite (001)─A Density Functional Theory Study
Enhanced DBT removal with eco-friendly synthesis of bimetallic UiO-66(Zr/Sn2+) catalyst
Molecular Insights into Scale Inhibition: A Molecular Dynamics Study of Phosphonate-Based Inhibitors on a Calcite Surface
Functionalization of Imidazolium-Based Ionic Liquids for the Improved Oil Recovery from Carbonate Reservoirs under Harsh Conditions
Involvement of Hypervalent Nitrogen in the Unique Interfacial Reactivity of Gemini Cationic Surfactants: An Interface-Sensitive Mass Spectrometry Study
Tailoring the Bandgap of Doped GaS Nanosheets for Optoelectronic, Spintronic, and Sustainable Energy Applications
Corrosion Management with a Homologous Series of Phosphonate-Functionalized Linear Amino Acids as Environmentally Acceptable Corrosion Inhibitors
Functionalized imidazolium-based ionic liquids: Impact on micellar formation and interfacial activity
Adsorption and diffusion behavior of pure H2, and H2/CO2, H2/CH4 mixtures in sandstone-rich clay shale reservoirs: Insights from molecular dynamics simulations
Unveiling the Chemical Interactions of Calcium Ions with Surface-Active Components in Water-Crude Oil Emulsions
Improving CO2 Miscibility in Crude Oil Utilizing Viscosity Reducer: Experimental and Molecular Simulation Study
β-Carboline platform-based novel fluorescent probes for the selective detection of zinc ions: synthesis, live-cell imaging and computational studies
DOI: 10.1039/d5an00807g
Efficient continuous adsorption of anionic dyes by polyethyleneimine resin: Optimization and mechanistic study
Study on substitutional doped GaSe monolayers using hybrid functional: Electronic, optoelectronic, and photocatalytic applications
Cobalt-Based Molecular Catalysts Designed for Significantly Enhanced Low-Bias Photoelectrochemical Water Oxidation over BiVO4
Molecular dynamics insights into urease stability under reservoir conditions: Implications for sustainable bio-cementation
Tuning chitosan retention and performance in enhanced oil recovery via hydrophobic side chain modification
Biocompatible β-carboline–derived fluorescent probes for nanomolar detection and intracellular Zn2+ imaging
Integrating experimental and predictive modeling approaches for phenolic pollutants removal using bisphenol-based hyper-cross-linked resin
How Functional Group Chemistry Governs Cr(VI) Adsorption on MCM-41: Experimental and Molecular-Level Insights
The design of β-carboline–8-aminoquinoline tethered probes for nanomolar Zn²⁺ sensing and cell imaging
Determination of Mass Transfer Rates of 3-Pentanone into Crude Oil at High Temperatures
Dynamic adsorption kinetics of the functionalized ionic liquids and their impact on enhanced oil recovery in harsh carbonate reservoirs