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physics.chem-ph2021
A closed-form, analytical approximation for apparent surface charge and electric field of molecules
Dan Folescu, Alexey V. Onufriev
Closed-form, analytical approximations for electrostatic properties of molecules are of unique value, as these can provide computational speed, versatility, and physical insight. H…
physics.chem-ph2014★ 1.5k cited
Building Water Models, A Different Approach
Saeed Izadi, Ramu Anandakrishnan, Alexey V. Onufriev
Simplified, classical models of water are an integral part of atomistic molecular simulations, especially in biology and chemistry where hydration effects are critical. Yet, despit…