Hossam Elgabarty

Discovery of a novel UV-absorbing mycosporine-like amino acid in Vertebrata lanosa using an expanded combinatorial structure database incorporating non-proteinogenic amino acids and organic solutes

Armin Oberosler, Fabian Hammerle, Sebastian Lanner, Hossam Elgabarty et autres

Abstract Mycosporine-like amino acids (MAAs) are among nature’s most effective sunscreen compounds, capable of converting harmful ultraviolet radiation into harmless heat, and are widely distributed in marine organisms such as red macroalgae. Although decades of research have led to numerous discoveries, the …

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Exploring conformational dynamics of the HER2 DFG-flip using machine-learning-guided metadynamics for type II inhibitor design

Muhammad I. Ismail, Mai Adel, Eman M. E. Dokla, Samy Mohamady et autres

Égypte, de (code pays fourni par la source)

Accelerated “On‐the‐Fly” Coupled‐Cluster Path‐Integral Molecular Dynamics: Impact of Nuclear Quantum Effects on An Asymmetric Proton

Thomas Spura, Hossam Elgabarty, Thomas D. Kühne

We present an accelerated "on-the-fly" coupled-cluster path-integral molecular dynamics (PIMD) method for finite-temperature simulations in which electron correlation and nuclear quantum effects are treated simultaneously. The approach is based on our quantum ring-polymer contraction (qRPC) technique, in which the inexpensive Hartree-Fock potential …

de (code pays fourni par la source)

CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response

Jan Wilhelm, Anna Hehn, Hossam Elgabarty, Beliz Sertcan Gökmen et autres

One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including Monte Carlo, molecular dynamics, and metadynamics, enabling the efficient exploration of complex potential- and free-energy landscapes, including rare events. …

CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response

Jan Wilhelm, Anna Hehn, Hossam Elgabarty, Beliz Sertcan Gökmen et autres

One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including Monte Carlo, molecular dynamics, and metadynamics, enabling the efficient exploration of complex potential- and free-energy landscapes, including rare events. …

Hydrogen-Bond Scalar Couplings as Covalency-Sensitive NMR Fingerprints of Amorphous Ice

Hossam Elgabarty, Thomas D. Kühne

Through-hydrogen-bond scalar couplings are attractive NMR observables because they connect high-precision spectroscopy with local hydrogen-bond structure. It is less clear whether they can also report hydrogen-bond covalency in amorphous ice and other frozen or heterogeneous aqueous environments. Here, we combine ab initio …

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Benchmarking semiempirical quantum chemical methods on liquid water

Xin Wu, Hossam Elgabarty, Vahideh Alizadeh, Andrés Henao et autres

Stimulated by the renewed interest and recent developments in semiempirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water under ambient conditions by means of molecular dynamics (MD) simulations, both with the conventional neglect of diatomic differential …

de, pl, es, us, ch (code pays fourni par la source)

Supplementary Information

Xin Wu, Hossam Elgabarty, Vahideh Alizadeh, Andres Henao et autres

Supplementary material for additional supporting data and analysis, including tabulated oxygen-oxygen radial distribution function peak positions and heights, the hydrogen-hydrogen radial distribution functions, a schematic definition of the hydrogen-bond geometry used in the analysis, and molecular dipole moment distributions for gas-phase and …

Benchmarking semi-empirical quantum chemical methods on liquid water

Andres Henao, Thomas Kühne, Jurg Hutter, Frederick Zysk et autres

Stimulated by the renewed interest and recent developments in semi-empirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water at ambient conditions by means of molecular dynamics (MD) simulations, both with the conventional NDDO-type (neglect of diatomic …

Benchmarking semi-empirical quantum chemical methods on liquid water

Andres Henao, Thomas Kühne, Jurg Hutter, Frederick Zysk et autres

Stimulated by the renewed interest and recent developments in semi-empirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water at ambient conditions by means of molecular dynamics (MD) simulations, both with the conventional NDDO-type (neglect of diatomic …

Supplementary Information

Xin Wu, Hossam Elgabarty, Vahideh Alizadeh, Andres Henao et autres

Supplementary material for additional supporting data and analysis, including tabulated oxygen-oxygen radial distribution function peak positions and heights, the hydrogen-hydrogen radial distribution functions, a schematic definition of the hydrogen-bond geometry used in the analysis, and molecular dipole moment distributions for gas-phase and …

Role of Irradiance in Light-Activated In2O3 Gas Sensors: Why More Light Is Not Always Better

Sven Voth, Zhenyu Zhao, Dominik Baier, Alexandra Glass et autres

Light-assisted metal oxide-based chemiresistive gas sensors are widely explored for operation at relatively low temperatures, yet the investigation of the role of irradiance, as opposed to wavelength, remains underrepresented. Here, we systematically quantify the irradiance-dependent behavior of ordered mesoporous In2O3 under visible …

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