Open Daily: 10am - 10pm | Alley door pickup 10am - 7pm 3038 Hennepin Ave Minneapolis, MN
612-822-4611

  • Open Daily: 10am - 10pm
    Alley-side Pickup: 10am - 7pm

    3038 Hennepin Ave Minneapolis, MN
    612-822-4611

Open Daily: 10am - 10pm | Alley-side Pickup: 10am - 7pm
3038 Hennepin Ave Minneapolis, MN
612-822-4611
A Computational Framework for Linking Active-Site Dynamics to Enzyme Promiscuity

A Computational Framework for Linking Active-Site Dynamics to Enzyme Promiscuity

Hapani, Nitya

Paperback

General Science

ISBN10: 999933539X
ISBN13: 9789999335393
Publisher: Eliva Press
Published: Jan 1 2026
Pages: 52
Weight: 0.18
Height: 0.11 Width: 6.00 Depth: 9.00
Language: English
Why do some enzymes perform only one reaction, while others quietly catalyse many? For decades, scientists have suspected that protein motion holds the answer; but attempts to link flexibility to function have remained frustratingly imprecise. This book offers a decisive shift in perspective. Rather than treating enzymes as whole, moving objects, A Computational Framework for Linking Active-Site Dynamics to Enzyme Promiscuity focuses attention where catalysis actually happens: the active site. Through large-scale molecular dynamics simulations and rigorous statistical analysis across diverse enzyme classes, the author introduces the Active-Site Flexibility Index (AFI) - a quantitative framework that isolates local dynamic tolerance within catalytic microenvironments. By demonstrating that AFI consistently outperforms traditional flexibility metrics in predicting substrate breadth, this work resolves a long-standing contradiction in computational enzymology.

Also in

General Science

View All