Identification and Evaluation of Inhibitors of Lipase from Malassezia restricta using Virtual High-Throughput Screening and Molecular Dynamics Studies

Recent Studies of Mitochondrial SLC25: Integration of Experimental and Computational Approaches

(2018) Yan-Jing Wang et al.   CURRENT PROTEIN & PEPTIDE SCIENCE

Mechanistic insights into the urea-induced denaturation of kinase domain of human integrin linked kinase

(2018) Sunayana Begum Syed et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Exploring molecular insights into the interaction mechanism of cholesterol derivatives with the Mce4A: A combined spectroscopic and molecular dynamic simulation studies

(2018) Shagufta Khan et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Open and closed states of Mrlip1 DAG lipase revealed by molecular dynamics simulation

(2018) Shahid Ali et al.   MOLECULAR SIMULATION

Avoiding False Positive Conclusions in Molecular Simulation: The Importance of Replicas

(2018) Bernhard Knapp et al.   Journal of Chemical Theory and Computation

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

CarcinoPred-EL: Novel models for predicting the carcinogenicity of chemicals using molecular fingerprints and ensemble learning methods

(2017) Li Zhang et al.   Scientific Reports

Large scale analysis of the mutational landscape in β-glucuronidase: A major player of mucopolysaccharidosis type VII

(2016) Faez Iqbal Khan et al.   GENE

Current updates on computer aided protein modeling and designing

(2016) Faez Iqbal Khan et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Molecular mechanism of Ras-related protein Rab-5A and effect of mutations in the catalytically active phosphate-binding loop

(2016) Faez Iqbal Khan et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Structure prediction and functional analyses of a thermostable lipase obtained from Shewanella putrefaciens

(2016) Faez Iqbal Khan et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Dandruff is associated with the conjoined interactions between host and microorganisms

(2016) Zhijue Xu et al.   Scientific Reports

The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

(2015) Samuel Genheden et al.   Expert Opinion on Drug Discovery

Cloning, expression, and molecular dynamics simulations of a xylosidase obtained fromThermomyces lanuginosus

(2015) Vashni Gramany et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

ZINC 15 – Ligand Discovery for Everyone

(2015) Teague Sterling et al.   Journal of Chemical Information and Modeling

A comparative molecular dynamics study of thermophilic and mesophilic β-fructosidase enzymes

(2015) Yuliet Mazola et al.   JOURNAL OF MOLECULAR MODELING

Characterisation and Expression Analysis of MrLip1, a Class 3 Family Lipase ofMalassezia restricta

(2015) Minji Park et al.   MYCOSES

Malassezia Intra-Specific Diversity and Potentially New Species in the Skin Microbiota from Brazilian Healthy Subjects and Seborrheic Dermatitis Patients

(2015) Renan Cardoso Soares et al.   PLoS One

Homogenization and Lipase Treatment of Milk and Resulting Methyl Ketone Generation in Blue Cheese

(2014) Mingkai Cao et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

Creation of thermostable and alkaline stable xylanase variants by DNA shuffling

(2014) Dawn Elizabeth Stephens et al.   JOURNAL OF BIOTECHNOLOGY

g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations

(2014) Rashmi Kumari et al.   Journal of Chemical Information and Modeling

How a protein can remain stable in a solvent with high content of urea: insights from molecular dynamics simulation of Candida antarctica lipase B in urea : choline chloride deep eutectic solvent

(2014) Hassan Monhemi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Role of N-terminal residues on folding and stability of C-phycoerythrin: simulation and urea-induced denaturation studies

(2013) Khalid Anwer et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Enzymatic Synthesis of Diacylglycerols Enriched with Conjugated Linoleic Acid by a Novel Lipase from Malassezia globosa

(2012) Da Xu et al.   JOURNAL OF THE AMERICAN OIL CHEMISTS SOCIETY

Free Energy Calculations by the Molecular Mechanics Poisson−Boltzmann Surface Area Method

(2012) Nadine Homeyer et al.   Molecular Informatics

Determination of Ensemble-Average Pairwise Root Mean-Square Deviation from Experimental B-Factors

(2010) Antonija Kuzmanic et al.   BIOPHYSICAL JOURNAL

New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays

(2010) Jonathan B. Baell et al.   JOURNAL OF MEDICINAL CHEMISTRY

GROMOS96 43a1 performance on the characterization of glycoprotein conformational ensembles through molecular dynamics simulations

(2009) Laercio Pol-Fachin et al.   CARBOHYDRATE RESEARCH

Monoacylglycerol Lipase Regulates a Fatty Acid Network that Promotes Cancer Pathogenesis

(2009) Daniel K. Nomura et al.   CELL

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Principal Component Analysis for Protein Folding Dynamics

(2008) Gia G. Maisuradze et al.   JOURNAL OF MOLECULAR BIOLOGY