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Arieh Warshel and his colleagues have pioneered many of the key methods used to simulate the behavior of biological molecules. Their contributions include introducing molecular dynamics to biology; developing the quantum mechanical/molecular mechanical (QM/MM) approach; and advancing simulations of enzymatic reactions. They also led early work on microscopic simulations of electron and proton transfer in solutions and proteins, modeling electrostatic effects in macromolecules, and simulating protein folding. More recently, Warshel and his collaborators have clarified the molecular energy basis behind the directional (vectorial) action of biological molecular machines.
The Warshel group has significantly advanced the use of computer simulations to study biological systems, with a focus on linking molecular structure, energy landscapes, and biological function. These developments have made it possible to frame questions about biological processes as well-defined problems in computational chemistry. Applications range from enzyme design and ion transport in channels to the function of molecular motors. Warshel’s methods allow researchers to draw quantitative conclusions about these systems, contributing to fundamental progress in biophysics and, ultimately, to practical advances in medicine.
In the context of molecular modelling, a force field (a special case of energy functions or interatomic potentials . . . READ MORE ❯❯
There are many methods to investigate protein–protein interactions which are the physical contacts of high specificity . . . READ MORE ❯❯
Proteins that control and guide the transport of electrons, protons and ions, underpin the basic functions of living cells . . . READ MORE ❯❯
The understanding of human health has advanced tremendously in the past decades. However, detailed quantitative . . . READ MORE ❯❯
The simplified model for protein folding introduced by Levitt and Warshel is now emerging as the method . . . READ MORE ❯❯
Warshel in collaboration with Levitt and Lifson has developed the consistent Force Field (CFF) method . . . READ MORE ❯❯
Fidelity in this process refers to the ability of the polymerase to avoid or to correct errors in the . . . READ MORE ❯❯
Warshel in collaboration with Levitt and Lifson has developed the consistent Force Field (CFF) method . . . READ MORE ❯❯
Proteins are large, complex molecules that play many critical roles in the body. They do most of the . . . READ MORE ❯❯
The idea behind the development and implementation of coarse-grained (CG) protein models is to make the . . . READ MORE ❯❯
Microscopic simulations of chemical reactions in solution were pioneered in Warshel's work. . . READ MORE ❯❯
Consistently coupled QM/MM calculations started with Warshel and Levitt 1976 work1,2 that considered . . . READ MORE ❯❯
Proteins are large, complex molecules that play many critical roles in the body. They do most of the work in cells and are . . . READ MORE ❯❯
Natural enzymes are very efficient and precise in catalyzing processes in cells. This inspired us to design new enzymes . . . READ MORE ❯❯
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