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

Revised: This Reviewed Preprint has been revised by the authors in response to the previous round of peer review; the eLife assessment and the public reviews have been updated where necessary by the ...

A combination of molecular dynamics simulation and state-of-the-art statistical post-processing techniques provided valuable insight into GPCR-ligand dynamics. This manuscript provides solid evidence ...

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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