321 citations · 928 across the 11 of their papers we have counts for
11 papers
System-specific parameter optimization for non-polarizable and polarizable force fields
Xiaojuan Hu, Kazi S. Amin, Markus Schneider +3
The accuracy of classical force fields (FFs) has been shown to be limited for the simulation of cation-protein systems despite their importance in understanding the processes of li…
Radical pairs may explain reactive oxygen species-mediated effects of hypomagnetic field on neurogenesis
Rishabh, Hadi Zadeh-Haghighi, Dennis Salahub +1
Exposures to a hypomagnetic field can affect biological processes. Recently, it has been observed that hypomagnetic field exposure can adversely affect adult hippocampal neurogenes…
Quantum Criticality at the Origin of Life
Gabor Vattay, Dennis Salahub, Istvan Csabai +2
Why life persists at the edge of chaos is a question at the very heart of evolution. Here we show that molecules taking part in biochemical processes from small molecules to protei…
Surface residues dynamically organize water bridges to enhance electron transfer between proteins
Aurélien de la Lande, Nathan S. Babcock, Jan Řezáč +2
Cellular energy production depends on electron transfer (ET) between proteins. In this theoretical study, we investigate the impact of structural and conformational variations on t…
Lipid thermodynamics : melting is molecular
Sailaja Krishnamurty, Milen Stefanov, Tzonka Mineva +5
This computational experiment demonstrates that chain melting in lipids is a molecular process. BOMD is certainly the best method to reproduce such dynamics properties, since the e…
DFT-based Conformational Analysis of a Phospholipid Molecule (DMPC)
S. Krishnamurty, M. Stefanov, T. Mineva +5
The conformational space of the dimyristoyl phosphatidylcholine (DMPC) molecule has been studied using Density Functional Theory (DFT), augmented with a damped empirical dispersion…