Capability of MXene 2D material as an amoxicillin, ampicillin, and cloxacillin adsorbent in wastewater

Binding Free Energy Calculations of Bilayer Graphenes Using Molecular Dynamics

(2021) Anastasios Gotzias   Journal of Chemical Information and Modeling

Shedding Light on Miniaturized Dialysis Using MXene 2D Materials: A Computational Chemistry Approach

(2021) Pegah Zandi et al.   ACS Omega

Molecular dynamics simulations and analysis for bioinformatics undergraduate students

(2021) Gonçalo C. Justino et al.   BIOCHEMISTRY AND MOLECULAR BIOLOGY EDUCATION

β‐Amyloid Targeting with Two‐Dimensional Covalent Organic Frameworks: Multi‐Scale In‐Silico Dissection of Nano‐Biointerface

(2021) Reza Maleki et al.   CHEMBIOCHEM

Efficient Free-Energy Calculation of Proton Transfer by Constrained Density Functional Theory and Geometrically Restrained Molecular Dynamics Simulation

(2021) Tatsuya Joutsuka et al.   CHEMISTRY LETTERS

A review on conventional and novel materials towards heavy metal adsorption in wastewater treatment application

(2021) Wai Siong Chai et al.   JOURNAL OF CLEANER PRODUCTION

Removal of calcium ions from aqueous solution by bovine serum albumin (BSA)-modified nanofiber membrane: Dynamic adsorption performance and breakthrough analysis

(2021) Pei-Xuan Lee et al.   BIOCHEMICAL ENGINEERING JOURNAL

Effect of the Force Field on Molecular Dynamics Simulations of the Multidrug Efflux Protein P-Glycoprotein

(2021) Lily Wang et al.   Journal of Chemical Theory and Computation

PyAutoFEP: An Automated Free Energy Perturbation Workflow for GROMACS Integrating Enhanced Sampling Methods

(2021) Luan Carvalho Martins et al.   Journal of Chemical Theory and Computation

Interaction mechanism between resveratrol and ovalbumin based on fluorescence spectroscopy and molecular dynamic simulation

(2021) Weiwei Cheng et al.   LWT-FOOD SCIENCE AND TECHNOLOGY

Two-dimensional MXenes: From morphological to optical, electric, and magnetic properties and applications

(2020) Xiantao Jiang et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

MXenes and Their Applications in Wearable Sensors

(2020) Ming Xin et al.   Frontiers in Chemistry

Rational Design of Two-Dimensional Transition Metal Carbide/Nitride (MXene) Hybrids and Nanocomposites for Catalytic Energy Storage and Conversion

(2020) Kang Rui Garrick Lim et al.   ACS Nano

Recent developments in carbon-based two-dimensional materials: synthesis and modification aspects for electrochemical sensors

(2020) Eva-Maria Kirchner et al.   MICROCHIMICA ACTA

A comprehensive review on contaminants removal from pharmaceutical wastewater by electrocoagulation process

(2020) B.K. Zaied et al.   SCIENCE OF THE TOTAL ENVIRONMENT

The Diverse Search for Synthetic, Semisynthetic and Natural Product Antibiotics From the 1940s and Up to 1960 Exemplified by a Small Pharmaceutical Player

(2020) Jørgen J. Leisner   Frontiers in Microbiology

Molecular Dynamics Analysis of Binding Sites of Epidermal Growth Factor Receptor Kinase Inhibitors

(2020) Dong-Dong Li et al.   ACS Omega

Two-dimensional (2D) Ti3C2Tx MXene nanosheets with superior adsorption behavior for phosphate and nitrate ions from the aqueous environment

(2020) Perumal Karthikeyan et al.   CERAMICS INTERNATIONAL

Enhanced adsorption performance for selected pharmaceutical compounds by sonicated Ti3C2TX MXene

(2020) Sewoon Kim et al.   CHEMICAL ENGINEERING JOURNAL

Effects of oscillating electric fields on conotoxin peptide conformation: A molecular dynamic simulation study

(2020) Sohni Singh Jain et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Influence of the treatment of non-bonded interactions on thermodynamic and transport properties of pure liquids calculated using the 2016H66 force field

(2019) Yan M. H. Gonçalves et al.   Journal of Chemical Theory and Computation

Exploring binding mechanisms of VEGFR2 with three drugs lenvatinib, sorafenib, and sunitinib by molecular dynamics simulation and free energy calculation

(2019) Yu Wang et al.   Chemical Biology & Drug Design

Synthesis, structure, properties and applications of MXenes: Current status and perspectives

(2019) Rodrigo Mantovani Ronchi et al.   CERAMICS INTERNATIONAL

Molecular Dynamics Simulation of Pure n-Alkanes and Their Mixtures at Elevated Temperatures Using Atomistic and Coarse-Grained Force Fields

(2019) Konstantinos D. Papavasileiou et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Assessing the performance of the g_mmpbsa tools to simulate the inhibition of oseltamivir to influenza virus neuraminidase by molecular mechanics Poisson-Boltzmann surface area methods

(2019) Jiayi Ren et al.   JOURNAL OF THE CHINESE CHEMICAL SOCIETY

Synthesis and Regeneration of A MXene-Based Pollutant Adsorbent by Mechanochemical Methods

(2019) Vakili et al.   MOLECULES

Formation of two-dimensional transition metal oxide nanosheets with nanoparticles as intermediates

(2019) Juan Yang et al.   NATURE MATERIALS

Antibiotic Pollution in the Environment: From Microbial Ecology to Public Policy

(2019) Susanne A. Kraemer et al.   Microorganisms

Sorption mechanism and dynamic behavior of graphene oxide as an effective adsorbent for the removal of chlorophenol based environmental-hormones: A DFT and MD simulation study

(2019) Dongli Wei et al.   CHEMICAL ENGINEERING JOURNAL

Low temperature synthesis of hexagonal boron nitride by solid state reaction in the presence of lithium salts

(2018) Erhan Budak   CERAMICS INTERNATIONAL

Advanced oxidation process-mediated removal of pharmaceuticals from water: A review

(2018) Devagi Kanakaraju et al.   JOURNAL OF ENVIRONMENTAL MANAGEMENT

Molecular Insights into the Interaction of RONS and Thieno[3,2-c]pyran Analogs with SIRT6/COX-2: A Molecular Dynamics Study

(2018) Dharmendra K. Yadav et al.   Scientific Reports

DFT Calculations and Molecular Dynamics Simulation Study on the Adsorption of 5-Fluorouracil Anticancer Drug on Graphene Oxide Nanosheet as a Drug Delivery Vehicle

(2017) Fatemeh Safdari et al.   Journal of Inorganic and Organometallic Polymers and Materials

2D metal carbides and nitrides (MXenes) for energy storage

(2017) Babak Anasori et al.   Nature Reviews Materials

Systematic review of antibiotic consumption in acute care hospitals

(2016) R. Bitterman et al.   CLINICAL MICROBIOLOGY AND INFECTION

High adsorption capacity of heavy metals on two-dimensional MXenes: an ab initio study with molecular dynamics simulation

(2016) Xun Guo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Membrane processes for removal of pharmaceutically active compounds (PhACs) from water and wastewaters

(2016) Mehrdad Taheran et al.   SCIENCE OF THE TOTAL ENVIRONMENT

A review on removal of pharmaceuticals from water by adsorption

(2015) Javaid Akhtar et al.   Desalination and Water Treatment

Automatic Identification of Mobile and Rigid Substructures in Molecular Dynamics Simulations and Fractional Structural Fluctuation Analysis

(2015) Leandro Martínez   PLoS One

Human absorption, distribution, metabolism and excretion properties of drug molecules: a plethora of approaches

(2014) Claire Beaumont et al.   BRITISH JOURNAL OF CLINICAL PHARMACOLOGY

Factory-discharged pharmaceuticals could be a relevant source of aquatic environment contamination: Review of evidence and need for knowledge

(2014) Olivier Cardoso et al.   CHEMOSPHERE

Effect of Asphaltene Structure on Association and Aggregation Using Molecular Dynamics

(2013) Mohammad Sedghi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Synthesis of graphene nanosheets with good control over the number of layers within the two-dimensional galleries of layered double hydroxides

(2012) Jie Sun et al.   CHEMICAL COMMUNICATIONS

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

Providing safe drinking water: a challenge for humanity

(2011) Ravi Jain   Clean Technologies and Environmental Policy

Radius of gyration as an indicator of protein structure compactness

(2008) M. Yu. Lobanov et al.   MOLECULAR BIOLOGY