Isobaric vapour-liquid equilibrium studies for binary systems of a green solvent furfuryl alcohol with aniline and substituted anilines at 101.31 kPa by K.A. Sasikala, K. Rayapa Reddy, P.V.S. Sairam, G. Srinivasa Rao

“…The experimental observations of the three systems displayed non-ideal nature and negative deviation from Raoult's law. The Wilson and UNIQUAC activity coefficient models have been applied to correlate the experimental data. …”
Get full text

Computer-aided discovery of dual-target compounds for Alzheimer's from ayurvedic medicinal plants. by Mohibullah Shah, Sadia Pervaiz, Iqra Ahmad, Shahid Habib Ansari, Valdir Ferreira De Paula Junior, Sibtain Ahmed, Muhammed Umer Khan, Khaled Fahmi Fawy, Umar Nishan, Hanna Dib, Mohamed A O Abdelfattah

“…The binding affinities were further verified by molecular dynamics (MD) simulation trajectories, including root mean square fluctuations (RMSF), root mean square deviation (RMSD), hydrogen bonding analysis, Coulomb interaction calculation, Lennard-Jones interactions, and the total interaction energy. …”
Get full text

Functional and structural analysis of missense variants in the human PDCD1 Gene by Hanâ Baba, Meryem Bouqdayr, Anass Abbad, Asmae Saih, Benson R. Kidenya, Mohamed A. Sesay, Simpson Addo, Lahcen Wakrim, Anass Kettani

“…Molecular dynamics (MD) simulations analysed native and mutant PD-1 variants over 100 nanosecond (ns), assessing root-mean-square deviation (RMSD), root-mean-square fluctuation (RMSF), radius of gyration (Rg), solvent-accessible surface area (SASA) and hydrogen bonding. …”
Get full text

Effect of suction on time-dependent behavior of intact loess under oedometric conditions: Strain rate dependency and stress relaxation by Tian-Gang Lan, Ling Xu, Shi-Feng Lu

“…In contrast, the weakening effect of a more rapid strain rate on the clay cementation, resulted in smaller yield stress when the suction was larger than 100 kPa, which was an apparent deviation from the conception of the isotache. The reason might be that the microstructure developed during the long term (slow strain rate) under the relatively larger suction, which may increase the inter-particle bonding and structural strength. …”
Get full text

Multiscale study of interaction between SARS-CoV-2 protein and human receptor complex by Roshan Sigdel, Jhulan Powrel, Nurapati Pantha, Narayan Prasad Adhikari

“…Root mean square deviation (RMSD) calculations indicated fluctuations within the system. …”
Get full text

Computational prediction of the pathogenic variants of arachidonate 5-lipoxygenase activating protein using Molecular Dynamics simulation. by Mohamed E Elnageeb, Imadeldin Elfaki, Gad Allah Modawe, Abdelrahman Osman Elfaki, Othman R Alzahrani, Hytham A Abuagla, Hayam A Alwabsi, Adel I Alalawy, Mohammad Rehan Ajmal, Elsiddig Idriss Mohamed, Hussein Eledum, Syed Khalid Mustafa, Elham M Alhathli

“…Results showed that the L12F variant increased structural compactness, as indicated by diminished solvent accessibility, a reduced radius of gyration, and a decrease in hydrogen bonding capacity. The A56V variant destabilized the ALOX5AP, demonstrating elevated root mean square deviation (RMSD), augmented solvent-accessible surface area, and diminished ALOX5AP compactness. …”
Get full text

Breakthrough Conductivity Enhancement in Deep Eutectic Solvents via Grotthuss‐Type Proton Transport by Desiree Mae Prado, Alan Robledo, Katherine Hightower, Anthony Jahng, Brian Doherty, Kayla Poling, Mark Tuckerman, Clemens Burda

“…This result is substantiated by the positive deviation from the ideal KCl line in the Walden plot. …”
Get full text

Conformational Locking of the Geometry in Photoluminescent Cyclometalated N^C^N Ni(II) Complexes by Maryam Niazi, Iván Maisuls, Lukas A. Mai, Sascha A. Schäfer, Alex Oster, Lukas Santiago Diaz, Dirk M. Guldi, Nikos L. Doltsinis, Cristian A. Strassert, Axel Klein

“…Molecular structures determined from experimental X-ray diffractometry and density functional theory (DFT) calculations in the ground state showed marked deviation of the Cl⁻ coligand (ancillary ligand) from the ideal planar coordination, with τ₄ values of 0.35 and 0.33, respectively, along with hydrogen bonding interactions of the ligand NH function with the Cl⁻ coligand. …”
Get full text

The stability and self-assembly of tri-calcium silicate and hydroxyapatite scaffolds in bone tissue engineering applications by Nima Beheshtizadeh, Amir Abbas Seraji, Behnam Azadpour, Sima Rezvantalab

“…The stability and self-assembly were assessed through several parameters, such as the solvent-accessible surface area (SASA), radius of gyration (Rg), radial distribution function (g(r)), root-mean-square deviation (RMSD), root-mean-square fluctuation (RMSF), hydrogen bonding, van der Waals, electrostatic, and total energies. …”
Get full text

The Warmth of Sarudango: Modelling the Huddling Behaviour of Japanese Macaques (<i>Macaca fuscata</i>) by Cédric Sueur, Shintaro Ishizuka, Yu Kaigaishi, Shinya Yamamoto

“…Huddling, a behaviour wherein animals maintain close physical contact with conspecifics for warmth and social bonding, is widely documented among species in cold environments as a crucial thermoregulatory mechanism. …”
Get full text

Parenting styles in Rasht parents by mahshid mirzaie, minoomitra chehrzad, yasaman yaghoobi

“…&lrm; Results: The findings showed that mean and standard deviation of care and protection were &lrm;&rlm;15&rlm;&lrm;.…”
Get full text

Physics-informed modeling and process optimization of friction stir welding of AA7075-T6 with a zinc interlayer by Dejene Alemayehu Ifa, Dame Alemayehu Efa, Naol Dessalegn Dejene, Sololo Kebede Nemomsa

“…However, the conventional FSW of AA7075-T6 continues to face challenges, including inadequate joint strength, poor interfacial bonding due to inadequate wettability and diffusion, corrosion susceptibility, non-uniform heat distribution, and defects. …”
Get full text

Mercury(II) halide complex of cis-[(tBuNH)(Se)P(μ-NtBu)2P(Se)(NHtBu)] by Troy Selby-Karney, Kalpana Sampath, Kuppuswamy Arumugam, Chandru P. Chandrasekaran

“…Compound 2 displays non-classical N—H...O hydrogen-bonding interactions with the solvent N,N-dimethylformamide. …”
Get full text

Kondo-like behavior in a mixed valent oxypnictide La3Cu4P4O2 by Szymon Królak, Michał J. Winiarski, Duygu Yazici, Soohyeon Shin, Tomasz Klimczuk

“…We argue that the Kondo scattering is a more plausible explanation due to the low-temperature deviation from the Curie-Weiss law observed in the magnetic susceptibility, consistent with the presence of magnetic interactions between paramagnetic $${\textrm{Cu}^{2+}}$$ ions and Kondo screening of these $${\textrm{Cu}^{2+}}$$ moments. …”
Get full text

Repurposing terfenadine and domperidone for inhibition of apoptotic gene association in colorectal cancer: A system pharmacology approach integrated with molecular docking, MD simu... by Pushpaveni C, Hemavathi S, Santosh Prasad Chaudhary Kurmi, Biswa Ranjan Patra, V Angelin Esther, Chandrajeet Kumar Yadav, Mahalakshmi Suresha Biradar, Shankar Thapa

“…Molecular dynamics simulations over a 100 ns timescale confirmed the structural stability and conformational fidelity of the docked complexes, evidenced by low root mean square deviation values and consistent hydrogen bond occupancy. …”
Get full text

Structural stability of Calmodulin-target peptide complex at different temperatures based on molecular dynamics simulation by Jiayi Ding, Zhaoyang Ju, Tengfei Fu, Liyong Ding, Xinyi Yan, Bing Zhou, Mengting Yu, Chengsheng Ge

“…This decline in hydrogen bonding is directly linked to a decrease in protein stability at higher temperatures, highlighting the thermal sensitivity of the protein’s structural framework. …”
Get full text

A retrospective audit of pain assessment and management post-caesarean section at New Somerset Hospital in Cape Town, South Africa by Effraim F. Munsaka, Dominique van Dyk, Romy Parker

“…Effective pain management is a priority for women undergoing this procedure, to reduce the incidence of persistent pain (a risk factor for postpartum depression), as well as optimise maternal-neonatal bonding and the successful establishment of breastfeeding. …”
Get full text

Comprehensive theoretical and experimental analyses of 5-Bromo-2-Hydroxybenzaldehyde: insights into molecular stability and drug design by Mohammad Shaheer, Naveen Garg, Ana Aftab, Himanshu, Iram Jan, Shakeel Alvi, Akhilesh Kumar, Nazia Siddiqui, Saleem Javed, P. Divya, Mudassar Shahid

“…The type and strength of bonding present in it (RDG) was also surveyed. The hybridisation and deviation in the hybridised orbitals and angles (NBO) were examined to analyse the chemical stability of the taken molecule. …”
Get full text

Smart Driving Hardware Augmentation by Flexible Piezoresistive Sensor Matrices with Grafted‐on Anticreep Composites by Kaifeng Chen, Hua Yang, Ang Wang, Linsen Tang, Xin Zha, Ndeutala Selma Iita, Hong Zhang, Zhuoxuan Li, Xinyu Wang, Wei Yang, Shaoxing Qu, Zongrong Wang

“…The enhancement of PAI‐PANI interfacial bonding through in situ grafting improves the sensor reliably. …”
Get full text

A multi-visual measurement method for ultimate tensile elongation of steel strand based on spatial characteristics by Xiong Peng, Pengtao Wang, Bingxu Duan, Xingu Zhong, Guihua Wang, Chao Zhao

“…Traditional contact-based measurements using strain gauges typically require adhesive bonding, which may pose mechanical injury risks to operators and surface damage to the strands, and their accuracy is generally limited to ±0.05 mm. …”
Get full text