Scientific Posts

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)

May 13, 2022
Identification Of Hotspots And Derive Substitution For These Hotspots To Make Enzyme Variants And Screening These Enzyme Variants With Deep Learning Using A-CNN To Derive Top 5 Enzyme Variants With Desired Kinetic Property

The invention is specific to the engineering of enzymes. The Michaelis Complex of E-S reaction is simulated using QM/MM, and MD methods. Using the QM polarized grid maps, MMPBSA. MMGBSA, low energy ES conformations that lead to the formation of attack conformation are identified. Subsequently, the enzyme is designed around the Michaelis complex where the...

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.

March 23, 2021
Quantum Tunnelling!

Kcat Enzymatic we are working on the similar reactions of Cytochromes as in the Nobel Laureate Dr. Arnold’s lab, however by a different technology that uses Quantum Molecular Dynamics. We wonder if enzymatic reactions take the aid of quantum tunneling effects; specifically, could it be heavy atom tunneling! A quantum mechanical phenomenon where particles penetrate...

March 23, 2021
Identification of Cryptic Sites/Interactions using Probe-Based Induction Algorithm (MIST)®

Cryptic pockets are sites on enzymes that only become apparent when ligands (substrate, co-substrate, cofactor) binds. They do not correspond to local minima in the computed conformational free energy landscape of the un-liganded proteins. Hence, they close in all the molecular dynamics simulations performed. Their formation is also known to be an interplay between both...

March 23, 2021
Kcat’s Technology used to derive variants to achieve kg level Substrate conversion

Schematic representation of Kcat’s Technology used to derive variants to achieve kg level substrate conversion with desired regioselectivity, stereospecificity, and enantiomeric excess. A system of Micrometer size with higher enzyme and substrate concentrations at varying pH, temperature, cofactor, co-substrate, and solvent conditions is simulated for microseconds. Information Capturing Technologies:A 7th Dimensional Grid made of Quantum beads that captures...

March 23, 2021

The patented technology works on Quantum mechanics-based probes/grid points, and real solvation using semi-empirical QM simulations. The dynamic probes atoms in the grid are replaced based on the neighbor-neighbor contacts in the conformational transitions. The Dynamic grid points capture high-resolution details of the enzymatic reaction. The method was implemented on an R-specific transaminase enzyme and...

February 24, 2021

Kcat Enzymatic brings Enzyme Engineering & Biocatalysis Revolution by using upfront in-silico in-house developed methods and algorithms using 7D Grid Technology for enzyme engineering (Patent No: 201841047021). In this line, a new and advanced way of enzyme engineering methods were developed to use enzymes in industrial processes. Our multiscale methods and technologies gives custom engineered...

February 22, 2021
Binding Sites on Spike Protein and Cysteine Protease Mpro of Covid-19 and Identification of New Molecules Designed from Scaffolds and Pharmacophores of Phytochemicals and Synthetic Molecules that can act as Antivirals for Treatment of Covid-19

The Coronavirus outbreak came to light on December 31, 2019 when China informed the World Health Organization. The growing COVID-19 global health crisis led us to contribute in scientific community. Kcat has contributed in identifying (Patent No: 202041038649, 08th Sep-20) antiviral compounds that can modulate the Cysteine protease Mpro and Spike protein of covid-19.