 |
 |
Arieh Warshel and his colleagues have pioneered key approaches for simulating the functions of biological molecules including introducing molecular dynamics in biology, developing the quantum mechanical/molecular-mechanical (QM/MM) approach, introducing simulations of enzymatic reactions, pioneering microscopic simulations of electron transfer and proton transfer processes in solutions and proteins, pioneering microscopic modeling of electrostatic effects in macromolecules, and introducing simulations of protein folding. Recently, he and his coworkers have elucidated the energy molecular origin of the vectorial action of different molecular machines.
The Warshel group has advanced computer simulations of biological systems' functions, focusing on correlating molecular structures and the underlying energy landscapes and the resulting biological activity. As a result of Warshel’s advancements in computer simulations of biological processes, questions about the functions of particular biological systems can now be formulated as well-defined problems in computational chemistry, ranging from enzyme design to ion flow in ion channels, and to the action of molecular motors. Warshel’s simulation methods enable researchers to arrive at quantitative conclusions about such processes and provide the basis for fundamental advances in biophysics, and eventually for 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 ❯❯
|
|