Open-access publisher MDPI has launched a biennial award recognising senior academics in computational physical science.

Hi! I am running into unexpected behavior when performing 2D metadynamics simulation with openmm. I am performing a metadynamics simulation with two collective variables - a molecule's Z-position in ...

Molecular dynamics (MD) is a crucial tool in computational chemistry for simulating the time evolution of molecular systems across different levels of accuracy, from quantum simulations to atomistic ...

Scientists have discovered that a known practice in information technology can also be applied to chemistry. Researchers found that to enhance the sampling in chemical simulations, all you need to do ...

A new study from Tel Aviv University discovered that a known practice in information technology can also be applied to chemistry. Researchers found that to enhance the sampling in chemical simulations ...

Potential energy surfaces (PESs) represent the relationship between the positions of atoms or molecules and their associated potential energy. PESs are essential in understanding molecular behavior, ...

Institute of Pharmaceutical Sciences of Western Switzerland, CH1206 Geneva, Switzerland Pharmaceutical Sciences, University of Geneva, CH1206 Geneva, Switzerland Institute of Pharmaceutical Sciences ...

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