Search Results - "Journal of molecular modeling"

COMPASS II: extended coverage for polymer and drug-like molecule databases by Sun, Huai, Jin, Zhao, Yang, Chunwei, Akkermans, Reinier L. C., Robertson, Struan H., Spenley, Neil A., Miller, Simon, Todd, Stephen M.

“…The COMPASS II force field has been developed by extending the coverage of the COMPASS force field (J Phys Chem B 102(38):7338–7364, 1998 ) to polymer and…”
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Simple, reliable, and universal metrics of molecular planarity by Lu, Tian

“…Planarity is a very important structural character of molecules, which is closely related to many molecular properties. Unfortunately, there is currently no…”
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van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions by Lu, Tian, Chen, Qinxue

“…Electrostatics and van der Waals (vdW) interactions are two major components of intermolecular weak interactions. Electrostatic potential has been a very…”
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AllerTOP v.2—a server for in silico prediction of allergens by Dimitrov, Ivan, Bangov, Ivan, Flower, Darren R., Doytchinova, Irini

“…Allergy is an overreaction by the immune system to a previously encountered, ordinarily harmless substance —typically proteins—resulting in skin rash, swelling…”
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Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters by Stewart, James J. P.

“…Modern semiempirical methods are of sufficient accuracy when used in the modeling of molecules of the same type as used as reference data in the…”
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Intermolecular hydrogen bond interactions in the thiourea/water complexes (Thio-(H2O)n) (n = 1, …, 5): X-ray, DFT, NBO, AIM, and RDG analyses by Akman, Feride, Issaoui, Noureddine, Kazachenko, Aleksandr S.

“…This study aims to experimentally and theoretically examine the nature and energy of intermolecular bond interactions between thiourea and water molecules…”
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Designing indenothiophene-based acceptor materials with efficient photovoltaic parameters for fullerene-free organic solar cells by Afzal, Zainab, Hussain, Riaz, Khan, Muhammad Usman, Khalid, Muhammad, Iqbal, Javed, Alvi, Muhammad Usman, Adnan, Muhammad, Ahmed, Mahmood, Mehboob, Muhammad Yasir, Hussain, Munawar, Tariq, Chaudhary Jahrukh

“…Non-fullerene small molecular acceptors (NFSMAs) exhibit promising photovoltaic performance which promoted the rapid progress of organic solar cells (OSCs). In…”
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Generative chemistry: drug discovery with deep learning generative models by Bian, Yuemin, Xie, Xiang-Qun

“…The de novo design of molecular structures using deep learning generative models introduces an encouraging solution to drug discovery in the face of the…”
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Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications by Zahid, Saba, Rasool, Alvina, Shehzad, Rao Aqil, Bhatti, Ijaz Ahmad, Iqbal, Javed

“…Small donor molecules based on fused ring acceptors exhibit encouraging photovoltaic properties and expeditious advancement in organic solar cells. Central…”
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Progress in theoretical study of lead-free halide double perovskite Na2AgSbX6 (X = F, Cl, Br, and I) thermoelectric materials by Kumari, Sunita, Kamlesh, Peeyush Kumar, Kumari, Lalit, Kumar, Sudhir, Kumari, Sarita, Singh, Rashmi, Gupta, Rajeev, Chauhan, Manendra S., Rani, Upasana, Verma, Ajay Singh

“…Context Herein, we have studied progressively novel metal lead-free halide double perovskite renewable energy materials. Due to their potential use in…”
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Mathematical modeling and physical reality in noncovalent interactions by Politzer, Peter, Murray, Jane S., Clark, Timothy

“…The Hellmann-Feynman theorem provides a straightforward interpretation of noncovalent bonding in terms of Coulombic interactions, which encompass polarization…”
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On bond-critical points in QTAIM and weak interactions by Wick, Christian R., Clark, Timothy

“…Bond critical points (BCPs) in the quantum theory of atoms in molecules (QTAIM) are shown to be a consequence of the molecular topology, symmetry, and the…”
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Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies by Bulat, Felipe A., Toro-Labbé, Alejandro, Brinck, Tore, Murray, Jane S., Politzer, Peter

“…We describe a procedure for performing quantitative analyses of fields f ( r ) on molecular surfaces, including statistical quantities and locating and…”
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σ-Holes, π-holes and electrostatically-driven interactions by Murray, Jane S., Lane, Pat, Clark, Timothy, Riley, Kevin E., Politzer, Peter

“…A positive π-hole is a region of positive electrostatic potential that is perpendicular to a portion of a molecular framework. It is the counterpart of a…”
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Theoretical and experimental study of guar gum sulfation by Kazachenko, Aleksandr S., Akman, Feride, Sagaama, Abir, Issaoui, Noureddine, Malyar, Yuriy N., Vasilieva, Natalya Yu, Borovkova, Valentina S.

“…The synthesis of guar gum sulfates by a complex of sulfur trioxide with 1,4-dioxane was studied. The influence of temperature, process duration, and the volume…”
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Transition metal (X = Mn, Fe, Co, Ni, Cu, Zn)-doped graphene as gas sensor for CO2 and NO2 detection: a molecular modeling framework by DFT perspective by Mollaamin, Fatemeh, Monajjemi, Majid

“…Context In this research, CO 2 and NO 2 adsorption on doped nanographene (NG) sheets with transition metals (Fe, Ni, Zn) and (Mn, Co, Cu), respectively, have…”
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Modeling and simulation of multifaceted properties of X2NaIO6 (X = Ca and Sr) double perovskite oxides for advanced technological applications by Bairwa, Jitendra Kumar, Rani, Monika, Kamlesh, Peeyush Kumar, Singh, Rashmi, Rani, Upasana, Al-Qaisi, Samah, Kumar, Tanuj, Kumari, Sarita, Verma, Ajay Singh

“…Context In this study, the authors have investigated the structural, optoelectronic, thermoelectric, and thermodynamic properties of Ca 2 NaIO 6 and Sr 2 NaIO…”
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A new perspective on the modeling and topological characterization of H-Naphtalenic nanosheets with applications by Ullah, Asad, Zeb, Aurang, Zaman, Shahid

“…In the past few years, two-dimensional (2D) layered nanomaterials have greatly attracted the scientific community. Among 2D nanomaterials, the porphyrin-based…”
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Physical properties of model biological lipid bilayers: insights from all-atom molecular dynamics simulations by Shahane, Ganesh, Ding, Wei, Palaiokostas, Michail, Orsi, Mario

“…The physical properties of lipid bilayers are sensitive to the specific type and composition of the lipids that make up the many different types of cell…”
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Study on the Mechanical Properties of Rubber Asphalt by Molecular Dynamics Simulation by Guo, Fucheng, Zhang, Jiupeng, Pei, Jianzhong, Zhou, Bochao, Hu, Zhuang

“…Introducing the crumb rubber into asphalt binder not only can improve the performances of asphalt binder significantly but also can recycle the waste tire…”
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