Nuclear quantum effects must be accounted for in ab initio calibrated force fields in biological simulations
BERKELEY, CA, September 10, 2018 /24-7PressRelease/ — http://www.pnas.org/content/early/2018/08/17/1806064115
InterX Inc. scientists have discovered that the quantum nature of the motion of atoms and molecules cannot be ignored in Molecular Simulations. Using extended ensemble techniques the team showed that, under ambient conditions, treating atoms as classical Newtonian particles only can create prediction errors of up to 12%.
The findings are published online in Proceedings of National Academy of Sciences.
About InterX Inc.
InterX Inc. is creating the technology to perform molecular simulations with chemical accuracy. The company and its Nobel Prize-winning team is applying the technology to real-world problems in Pharma, Biochemistry and Material Science. For further information about InterX refer to www.interxinc.com
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