Hybrid quantum mechanical/molecular mechanical methods for studying energy transduction in biomolecular machines
Hybrid quantum mechanical/molecular mechanical (QM/MM) methods have become
indispensable tools for the study of biomolecules. In this article, we briefly review the basic …
indispensable tools for the study of biomolecules. In this article, we briefly review the basic …
Scaled charges for ions: An improvement but not the final word for modeling electrolytes in water
In this work, we discuss the use of scaled charges when develo** force fields for NaCl in
water. We shall develop force fields for Na+ and Cl− using the following values for the …
water. We shall develop force fields for Na+ and Cl− using the following values for the …
The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F−, Br−, I−, Rb+, and Cs+
In this work, an extension of the Madrid-2019 force field is presented. We have added the
cations Rb+ and Cs+ and the anions F−, Br−, and I−. These ions were the remaining alkaline …
cations Rb+ and Cs+ and the anions F−, Br−, and I−. These ions were the remaining alkaline …
Initiation of medial calcification: revisiting calcium ion binding to elastin
Pathological calcification of elastin, a key connective tissue protein in the medial layers of
blood vessels, starts with the binding of calcium ions. This Mini-Review focuses on …
blood vessels, starts with the binding of calcium ions. This Mini-Review focuses on …
Effective inclusion of electronic polarization improves the description of electrostatic interactions: The prosECCo75 biomolecular force field
prosECCo75 is an optimized force field effectively incorporating electronic polarization via
charge scaling. It aims to enhance the accuracy of nominally nonpolarizable molecular …
charge scaling. It aims to enhance the accuracy of nominally nonpolarizable molecular …
Accurate simulations of lipid monolayers require a water model with correct surface tension
Lipid monolayers provide our lungs and eyes their functionality and serve as proxy systems
in biomembrane research. Therefore, lipid monolayers have been studied intensively …
in biomembrane research. Therefore, lipid monolayers have been studied intensively …
Accuracy limit of non-polarizable four-point water models: TIP4P/2005 vs OPC. Should water models reproduce the experimental dielectric constant?
The last generation of four center non-polarizable models of water can be divided into two
groups: those reproducing the dielectric constant of water, as OPC, and those significantly …
groups: those reproducing the dielectric constant of water, as OPC, and those significantly …
Parametrization of trivalent and tetravalent metal ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB water models
Commonly seen in rare-earth chemistry and materials science, highly charged metal ions
play key roles in many chemical processes. Computer simulations have become an …
play key roles in many chemical processes. Computer simulations have become an …
[HTML][HTML] Hyaluronan-arginine enhanced and dynamic interaction emerges from distinctive molecular signature due to electrostatics and side-chain specificity
Hyaluronan is a natural carbohydrate polymer with a negative charge that fosters gel-like
conditions crucial for its cellular functions and industrial applications. As a recognized ligand …
conditions crucial for its cellular functions and industrial applications. As a recognized ligand …
Multivalent Ion-Mediated Polyelectrolyte Association and Structure
Polyelectrolytes are commonly used to chelate multivalent ions in aqueous solutions,
playing a critical role in water softening and the prevention of mineralization. At sufficient …
playing a critical role in water softening and the prevention of mineralization. At sufficient …