June 1, 2022
Algorithm to Predict Stereospecificity of Transaminase and its Enantiomeric Excess for a Given Substrate Using the Spatial Arrangement of Residues in the Active Site

A novel method to predict stereospecificity of Transaminases using spatial arrangement of residues in the active site and algorithm to predict ee% of transaminases for any given substrate. The study provides information on the molecular basis for engineering enzyme’s stereospecificity and a screening tool to derive focused libraries. (Under Review)

June 2, 2020
Structure, dynamics, and molecular inhibition of the Staphylococcus aureus m1A22-tRNA methyltransferase TrmK

The enzyme m1A22-tRNA methyltransferase (TrmK) from Staphylococcus aureus catalyzes the transfer of a methyl group to the N1 of adenine 22 in bacterial tRNAs. TrmK is essential for S. aureus survival during infection, but has no homolog in mammals, making it a promising target for antibiotic development. Highlights Molecular dynamics simulations point to specific motions...

June 20, 2020
Extensive Modelling and Quantum Chemical Study of Sterol C-22 Desaturase mechanism: a commercially important Cytochrome P450 family

In this study, we have conducted in-depth modelling studies, extended molecular dynamics experiments, and quantum chemical calculations to throw light on the structure-function relationship and its mechanism of enzyme action. A novel finding on second hydrogen abstraction in the C-22 desaturase mechanism was delineated. Read More: https://doi.org/10.1016/j.cattod.2021.12.004

February 26, 2021
In-silico guided CRISPR-Cas9 Driven  Enzyme Engineering Technology (Kit); Easy and Fast way for Engineering Enzymes

Kcat has developed a new enzyme engineering (Patent No: 202141002674, 20thJAN-21) framework with Insilico guided CRISPR-CAS driven. This framework is combined with artificial intelligence for predicting hotspots and deriving a focussed library. Salient features of Kcat Enzymatic CRISPR-Cas9 Enzyme Engineering Technology(Kit):• The source gene (enzyme) of interest will be provided by Kcat Enzymatic• The kit...

June 26, 2020
A Receptor Dependent-4D QSAR Approach to Predict the Activity of Mutated Enzymes

Screening and selection tools to obtain focused libraries play a key role in successfully engineering enzymes of desired qualities. The quality of screening depends on efficient assays; however, a focused library generated with a priori information plays a major role in effectively identifying the right enzyme. As a proof of concept, for the first time,...

June 24, 2020
Mechanism of  Phytochemicals : Affects the Polymerization and Depolymerisation of Actins

Mechanical understanding of the correlation between actin assembly and ATP hydrolysis has been an object of intensive studies in biochemistry and structural biology. Azadirachtin(A) (AZA), a potential insecticide from neem, binds to actin and induces depolymerization in Drosophila. AZA binds to the pocket the same as that of Latrunculin A (LAT), but LAT inhibits actin...

June 16, 2020
Engineering Enzymes for Improved Activity at Varying Concentrations of Substrate and Organic Solvent

One of the major problems in the use of enzymes in the industry is their instability under strict process conditions. As the use of organic solvents in industries for hydrophobic substrate solubility or the suppression of water-dependent reactions has become inevitable, the need to engineer enzymes to accommodate the varying solvent conditions and high substrate...

June 17, 2020
Insight Into Cholinesterase Inhibitors Mechanism By Car–Parrinello Ab Initio Molecular Dynamics In Conjunction With Metadynamics

The current study demonstrates the significant progress made in computational enzymology and exemplifies the power and advantages of employing CPMD simulations in characterizing enzyme mechanisms. Here Acetylcholinesterase inhibitors such as Rivastigmine, Physostigmine, Neostigmine, and Edrophonium binding mechanisms were explored through the metadynamics approach. (In Preparation)

April 16, 2021
Swiss model becomes 25 now!

Congratulations Swissmodel for completing 25 years of service!An excellent and powerful protein modeling server, the first ever modeling server since 2002. Modeled 1000s of protein, cytoskeletal proteins like tubulin, actin, and enzymes for engineering studies like Penicillin G Acylase. A tool that can be used for teaching and as well for research purposes.