Search Results - "Verde, Ana Vila"

Unexpected trends in the hydrophobicity of fluorinated amino acids reflect competing changes in polarity and conformation by Robalo, João R, Vila Verde, Ana

“…Fluorination can dramatically improve the thermal and proteolytic stability of proteins and their enzymatic activity. Key to the impact of fluorination on…”
Get more information

Hydrophobic but Water-Friendly: Favorable Water–Perfluoromethyl Interactions Promote Hydration Shell Defects by Robalo, João R, Streacker, Louis M, Mendes de Oliveira, Denilson, Imhof, Petra, Ben-Amotz, Dor, Verde, Ana Vila

“…Although perfluorination is known to enhance hydrophobicity and change protein activity, its influence on hydration-shell structure and thermodynamics remains…”
Get full text

Chain Sliding versus β‐Sheet Formation upon Shearing Single α‐Helical Coiled Coils by Tsirigoni, Anna‐Maria, Goktas, Melis, Atris, Zeynep, Valleriani, Angelo, Vila Verde, Ana, Blank, Kerstin G.

“…Coiled coils (CCs) are key building blocks of biogenic materials and determine their mechanical response to large deformations. Of particular interest is the…”
Get full text

Molecular mechanics of coiled coils loaded in the shear geometry by Goktas, Melis, Luo, Chuanfu, Sullan, Ruby May A, Bergues-Pupo, Ana E, Lipowsky, Reinhard, Vila Verde, Ana, Blank, Kerstin G

“…Coiled coils are important nanomechanical building blocks in biological and biomimetic materials. A mechanistic molecular understanding of their structural…”
Get full text

Is the Solution Activity Derivative Sufficient to Parametrize Ion–Ion Interactions? Ions for TIP5P Water by Satarifard, Vahid, Kashefolgheta, Sadra, Vila Verde, Ana, Grafmüller, Andrea

“…Biomolecular processes involve hydrated ions, and thus molecular simulations of such processes require accurate force-field parameters for these ions. In the…”
Get full text

Investigating the Specificity of Peptide Adsorption on Gold Using Molecular Dynamics Simulations by Verde, Ana Vila, Acres, Jacqueline M, Maranas, Janna K

“…We report all-atom molecular dynamics simulations following adsorption of gold-binding and non-gold-binding peptides on gold surfaces modeled with dispersive…”
Get full text

Statics and Dynamics of Free and Hydrogen-Bonded OH Groups at the Air/Water Interface by Vila Verde, Ana, Bolhuis, Peter G, Campen, R. Kramer

“…We use classical atomistic molecular dynamics simulations of two water models (SPC/E and TIP4P/2005) to investigate the orientation and reorientation dynamics…”
Get full text

Disaccharide Topology Induces Slowdown in Local Water Dynamics by Vila Verde, Ana, Campen, R. Kramer

“…Molecular level insight into water structure and structural dynamics near proteins, lipids, and nucleic acids is critical to the quantitative understanding of…”
Get full text

The Free OD at the Air/D2O Interface Is Structurally and Dynamically Heterogeneous by Tong, Yujin, Vila Verde, Ana, Campen, R. Kramer

“…Air/water interfaces are both ubiquitous in the environment and technology and a useful model for hydrophobic solvation more generally. Previous experimental…”
Get full text

Adsorption of Homopolypeptides on Gold Investigated Using Atomistic Molecular Dynamics by Vila Verde, Ana, Beltramo, Peter J., Maranas, Janna K.

“…We investigate the role of dynamics on adsorption of peptides to gold surfaces using all-atom molecular dynamics simulations in explicit solvent. We choose six…”
Get full text

Ultrafast reorientation of dangling OH groups at the air-water interface using femtosecond vibrational spectroscopy by Hsieh, Cho-Shuen, Campen, R Kramer, Vila Verde, Ana Celia, Bolhuis, Peter, Nienhuys, Han-Kwang, Bonn, Mischa

“…We report the real-time measurement of the ultrafast reorientational motion of water molecules at the water-air interface, using femtosecond time- and…”
Get full text

Prevalence and mechanism of synergistic carboxylate-cation-water interactions in halophilic proteins by Geraili Daronkola, Hosein, Vila Verde, Ana

“…The cytoplasmic proteins of some halophilic organisms remain stable and functional at multimolar concentrations of KCl, i.e., under conditions that most…”
Get full text

Proteins maintain hydration at high [KCl] concentration regardless of content in acidic amino acids by Geraili Daronkola, Hosein, Vila Verde, Ana

“…Proteins of halophilic organisms, which accumulate molar concentrations of KCl in their cytoplasm, have a much higher content in acidic amino acids than…”
Get full text

Nonlinear Impact of Electrolyte Solutions on Protein Dynamics by Daronkola, Hosein Geraili, Söldner, Benedikt, Singh, Himanshu, Linser, Rasmus, Verde, Ana Vila

“…Halophilic organisms have adapted to multi‐molar salt concentrations, their cytoplasmic proteins functioning despite stronger attraction between hydrophobic…”
Get full text

Influence of Methylene Fluorination and Chain Length on the Hydration Shell Structure and Thermodynamics of Linear Diols by Robalo, João R, Mendes de Oliveira, Denilson, Ben-Amotz, Dor, Vila Verde, Ana

“…The interplay between the local hydration shell structure, the length of hydrophobic solutes, and their identity (perfluorinated or not) remains poorly…”
Get full text

Cooperative Slowdown of Water Rotation near Densely Charged Ions Is Intense but Short-Ranged by Vila Verde, Ana, Lipowsky, Reinhard

“…We investigate the reorientation dynamics of water at 300 K in solutions of magnesium sulfate and cesium chloride from classical atomistic molecular dynamics…”
Get full text

Temperature-sensitive colloidal phase behavior induced by critical Casimir forces by Dang, Minh Triet, Verde, Ana Vila, Nguyen, Van Duc, Bolhuis, Peter G, Schall, Peter

“…We report Monte Carlo simulations of phase behavior of colloidal suspensions with near-critical binary solvents using effective pair potentials from…”
Get more information

Comment on “Principal Role of the Stepwise Aggregation Mechanism in Ionic Surfactant Solutions Near the Critical Micelle Concentration. Molecular Dynamics Study” by Vila Verde, Ana

Get full text

Influence of Glycosidic Linkage Neighbors on Disaccharide Conformation in Vacuum by Campen, R. Kramer, Vila Verde, Ana, Kubicki, James D

“…Correct description of the free energy of conformation change of disaccharides is important in understanding a variety of biochemical processes and,…”
Get full text

Tribute to Dor Ben-Amotz by Vila Verde, Ana, Cremer, Paul, Kais, Sabre, Mochizuki, Kenji, Roke, Sylvie

Get full text