Search Results - "Hassanali, Ali"

Charge transfer as a ubiquitous mechanism in determining the negative charge at hydrophobic interfaces by Poli, Emiliano, Jong, Kwang H., Hassanali, Ali

“…The origin of the apparent negative charge at hydrophobic–water interfaces has fueled debates in the physical chemistry community for decades. The most common…”
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Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water by Gasparotto, Piero, Hassanali, Ali A, Ceriotti, Michele

“…The hydrogen-bond network of water is characterized by the presence of coordination defects relative to the ideal tetrahedral network of ice, whose…”
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Anomalous water diffusion in salt solutions by Ding, Yun, Hassanali, Ali A, Parrinello, Michele

“…The dynamics of water exhibits anomalous behavior in the presence of different electrolytes. Recent experiments [Kim JS, Wu Z, Morrow AR, Yethiraj A, Yethiraj…”
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Spontaneously Forming Dendritic Voids in Liquid Water Can Host Small Polymers by Ansari, Narjes, Laio, Alessandro, Hassanali, Ali

“…Some liquids are characterized by the presence of large voids with dendritic shapes and for this reason are dubbed transiently porous. By using a battery of…”
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Hydrogen Bonds and Life in the Universe by Vladilo, Giovanni, Hassanali, Ali

“…The scientific community is allocating more and more resources to space missions and astronomical observations dedicated to the search for life beyond Earth…”
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Aqueous solutions: state of the art in ab initio molecular dynamics by Hassanali, Ali A., Cuny, Jrme, Verdolino, Vincenzo, Parrinello, Michele

“…The simulation of liquids by ab initio molecular dynamics (AIMD) has been a subject of intense activity over the last two decades. The significant increase in…”
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The Joint Solvation Interaction by Hassanali, Ali, Egan, Colin K

“…The solvent-induced interactions (SIIs) between flexible solutes can be separated into two distinct components: the solvation-induced conformational effect and…”
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A Data Science Approach to Understanding Water Networks Around Biomolecules: The Case of Tri-Alanine in Liquid Water by Jong, KwangHyok, Hassanali, Ali A

“…Herein, we use recently developed data science algorithms to illustrate the complexity of the water network surrounding the hydrated peptide tri-alanine…”
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Water Determines the Structure and Dynamics of Proteins by Bellissent-Funel, Marie-Claire, Hassanali, Ali, Havenith, Martina, Henchman, Richard, Pohl, Peter, Sterpone, Fabio, van der Spoel, David, Xu, Yao, Garcia, Angel E

“…Water is an essential participant in the stability, structure, dynamics, and function of proteins and other biomolecules. Thermodynamically, changes in the…”
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DNA Binding to the Silica Surface by Shi, Bobo, Shin, Yun Kyung, Hassanali, Ali A, Singer, Sherwin J

“…We investigate the DNA–silica binding mechanism using molecular dynamics simulations. This system is of technological importance, and also of interest to…”
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Proton transfer through the water gossamer by Hassanali, Ali, Giberti, Federico, Cuny, Jérôme, Kühne, Thomas D., Parrinello, Michele

“…The diffusion of protons through water is understood within the framework of the Grotthuss mechanism, which requires that they undergo structural diffusion in…”
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Quantum mechanical effects in zwitterionic amino acids: The case of proline, hydroxyproline, and alanine in water by Ulman, Kanchan, Busch, Sebastian, Hassanali, Ali A

“…In this work, we use ab initio molecular dynamics simulations to elucidate the electronic properties of three hydrated zwitterionic amino acids, namely…”
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Role of Quantum Vibrations on the Structural, Electronic, and Optical Properties of 9‑Methylguanine by Law, Yu Kay, Hassanali, Ali A

“…In this work, we report theoretical predictions of the UV-absorption spectra of 9-methylguanine using time dependent density functional theory (TDDFT)…”
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Charge transfer across C-H⋅⋅⋅O hydrogen bonds stabilizes oil droplets in water by Pullanchery, Saranya, Kulik, Sergey, Rehl, Benjamin, Hassanali, Ali, Roke, Sylvie

“…The hydrophobic–water interface plays a key role in biological interactions. However, both the hydrophobic–water interfacial molecular structure and the origin…”
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The collective burst mechanism of angular jumps in liquid water by Offei-Danso, Adu, Morzan, Uriel N., Rodriguez, Alex, Hassanali, Ali, Jelic, Asja

“…Understanding the microscopic origins of collective reorientational motions in aqueous systems requires techniques that allow us to reach beyond our chemical…”
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Understanding Förster Energy Transfer through the Lens of Molecular Dynamics by Anzola, Mattia, Sissa, Cristina, Painelli, Anna, Hassanali, Ali A, Grisanti, Luca

“…A multiscale approach to the dynamics of resonant energy transfer (RET) is presented, combining DFT and TD-DFT results on the energy donor ( ) and acceptor ( )…”
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The Role of Quantum Effects on Structural and Electronic Fluctuations in Neat and Charged Water by Giberti, Federico, Hassanali, Ali A, Ceriotti, Michele, Parrinello, Michele

“…In this work, we revisit the role of nuclear quantum effects on the structural and electronic properties of the excess proton in bulk liquid water using…”
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On the recombination of hydronium and hydroxide ions in water by Hassanali, Ali, Prakash, Meher K, Eshet, Hagai, Parrinello, Michele

“…The recombination of hydronium and hydroxide ions following water ionization is one of the most fundamental processes determining the pH of water. The…”
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Learning the Hydrophobic, Hydrophilic, and Aromatic Character of Amino Acids from Thermal Relaxation and Interfacial Thermal Conductance by Hamzi, Heydar, Rajabpour, Ali, Roldán, Édgar, Hassanali, Ali

“…In this study, the thermal relaxation of the 20 naturally occurring amino acids in water and in the protein lysozyme is investigated using transient…”
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Ab Initio Quality NMR Parameters in Solid-State Materials Using a High-Dimensional Neural-Network Representation by Cuny, Jérôme, Xie, Yu, Pickard, Chris J, Hassanali, Ali A

“…Nuclear magnetic resonance (NMR) spectroscopy is one of the most powerful experimental tools to probe the local atomic order of a wide range of solid-state…”
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