Journal of Biomechanics

Photoinduced charge transfer (CT) in the condensed phase is an essential component in solar energy conversion, but it is challenging to simulate such a process on the all-atom level. The traditional Marcus theory has been utilized for obtaining CT rate constants between pairs of electronic states but cannot account for the nonequilibrium effects due to the initial nuclear preparation. The recently proposed instantaneous Marcus theory (IMT) and its nonlinear-response formulation allow for incorporating the nonequilibrium nuclear relaxation to electronic transition between two states after the photoexcitation from the equilibrium ground state and provide the time-dependent rate coefficient...

The novel Schiff's base (CS6) was synthesized and confirmed by various studies. The B3LYP/cc-pVDZ basis set was used for theoretical study and the results indicated that both the theoretical and experimental studies correlated well. The interaction energy of CS6-water complex calculated by using the local energy decomposition analysis was found to be -7.28 kcal/mol. The TD-TFT method was used for the calculation of electronic absorption spectrum. This study confirmed that the observed wavelength and the simulated wavelength in the electronic spectra were almost similar...

Herein, we have used the "on-the-fly" ring-polymer surface-hopping simulation method with the centroid approximation (RPSH-CA), in combination with the multireference OM2/MRCI electronic structure calculations to study the photoinduced dynamics of a green fluorescent protein (GFP) chromophore analogue in the gas phase, i.e. , o-HBI, at 50, 100, and 300 K with 1, 5, 10, and 15 beads (3600 1 ps trajectories). The electronic structure calculations identified five new minimum-energy conical intersection (MECI) structures, which, together with the previous one, play crucial roles in the excited-state decay dynamics of o-HBI...

This study delves into the functional and structural implications of non-synonymous single nucleotide polymorphisms (nsSNPs) within the Prolactin Receptor (PRLR) gene. Thirteen deleterious nsSNPs were identified through bioinformatics tools, with SIFT predicting 168 out of 395 nsSNPs as detrimental, exhibiting tolerance index (TI) scores ranging from 0 to 0.05. Polyphen2 assigned likelihood scores >0.99 to all 13 nsSNPs, indicating high probability of harm, while Panther scores classified most nsSNPs as 'probably damaging', with specific mutations like W218R scoring 0...

Natural orbitals, defined in electronic structure and quantum chemistry as the molecular orbitals diagonalizing the one-particle reduced density matrix of the ground state, have been conjectured for decades to be the perfect reference orbitals to describe electron correlation. In the present work we applied the Wave function-Adapted Hamiltonian Through Orbital Rotation (WAHTOR) method to study correlated empirical ansätze for quantum computing. In all representative molecules considered, we show that the converged orbitals are coinciding with natural orbitals...

Vision and proprioception have fundamental sensory mismatches in delivering locational information, and such mismatches are critical factors limiting the efficacy of motor learning. However, it is still not clear how and to what extent this mismatch limits motor learning outcomes. To further the understanding of the effect of sensory mismatch on motor learning outcomes, a reinforcement learning algorithm and the simplified biomechanical elbow joint model were employed to mimic the motor learning process in a computational environment...

BACKGROUND: Tumor-like distal femoral cortical irregularities (DFCIs) are a frequent incidental finding on knee magnetic resonance imaging (MRI) and are common in young competitive athletes. PURPOSE: To assess and compare the morphology and prevalence of DFCIs in competitive alpine skiers over 48 months during adolescence. STUDY DESIGN: Case series; Level of evidence, 4. METHODS: Adolescent competitive alpine skiers were prospectively recruited in 2018 and received bilateral 3-T MRI of the knee at baseline and after 48 months...

PURPOSE: To verify corneal biomechanical changes, poststromal augmentation using myopic small-incision lenticule extraction's (SMILEs) lenticules in advanced keratoconus (KCN) through Corvis ST (Oculus, Wetzlar, Germany). MATERIALS AND METHODS: A clinical trial enrolled 22 advanced KCN patients. We implanted lenticules exceeding 100 μ according to a nomogram and evaluated biomechanical factors through Corvis ST at 3-, 6-, and 24-month postimplantation. We examined parameters during the first applanation (A1), second applanation (A2), highest concavity (HC)/max concavity events, and Vinciguerra screening parameters, as recently established criteria derived from the ideal blend of diverse biomechanical and ocular factors and formulated through the application of logistic regression...

Avian wing morphing allows dynamic, active control of complex flight manoeuvres. Previous linear time-invariant (LTI) models have quantified the effect of varying fixed wing configurations but the time-dependent effects of morphing between different configurations is not well understood. To fill this gap, I implemented a linear parameter-varying (LPV) model for morphing wing gull flight. This approach models the wing joint angles as scheduled parameters and accounts for nonlinear kinematic and gravitational effects while interpolating between LTI models at discrete trim points...

BACKGROUND: Debates persist over optimal pelvic girdle reconstruction after acetabular tumor resection, with surgeons grappling between modular and 3D-printed hemipelvic endoprostheses. We hypothesize superior outcomes with 3D-printed versions, yet scarce comparative research exists. This study fills the gap, examining biomechanics and clinical results retrospectively. METHODS: From February 2017 to June 2021, we retrospectively assessed 32 patients undergoing en bloc resection for malignant periacetabular tumors at a single institution...

PURPOSE: The aim was to investigate the effect of aging by thermocycling and mechanical loading on forces and moments generated by orthodontic clear aligners made from different thermoplastic materials. METHODS: A total of 25 thermoformed aligners made from 5 different materials, i.e., Essix ACE® and Essix® PLUS™ (Dentsply Sirona, Bensheim, Germany), Invisalign® (Align Technology, San Jose, CA, USA), Duran®+ (Iserlohn, Germany), Zendura™ (Fremont, CA, USA), underwent a 14-day aging protocol involving mechanical loading (a 0...

Development of patient specific models of LV-MV interactions in ischemic mitral regurgitation (IMR) are complicated by the substantial variability and complex etiologies, making it difficult to extract underlying mechanisms. We thus developed a detailed ovine LV-MV finite element model based for the normal and acute post-MI states. The ovine LV FEM model was first extended to incorporate a detailed MV leaflet sub-model with a functionally-equivalent CT structure. The resulting complete LV-MV model was first used to simulate the full cardiac cycle in the normal state to establish baseline responses...

Penn State University is developing a pediatric total artificial heart (pTAH) as a bridge-to-transplant device that supports infants and small children with single ventricle anomalies or biventricular heart failure to address high waitlist mortality rates for patients with severe congenital heart disease. Two issues with mechanical circulatory support devices are thrombus formation and thromboembolic events. This in vitro study characterizes flow within Penn State's pTAH under physiological operating conditions...

Ballistic shields protect users from a variety of threats, including projectiles. Shield back-face deformation (BFD) is the result of the shield deflecting or absorbing a projectile and deforming towards the user. Back-face deformation can result in localized blunt loading to the upper extremity, where the shield is supported by the user. Two vulnerable locations along the upper extremity were investigated - the wrist and elbow - on eight post-mortem human subjects (PMHS) using a pneumatic impacting apparatus for investigating the fracture threshold as a result of behind shield blunt trauma (BSBT)...

The management of oxidative stress-related disorders has garnered significant interest, particularly in the exploration of medicinal plants possessing potent antioxidant activities. This study was undertaken to evaluate the antioxidant activity of Mondia whitei (MW) and Guibourtia tessmannii (GT) against H2 O2 -induced cytotoxicity in PC3 cells. The phytochemical composition of MW and GT was determined by GC-MS analysis. Total phenolic (TP) and total flavonoid (TF) contents were quantified by Folin Ciocalteu and AlCl3 methods, respectively...

The Python-based program, XMECP, is developed for realizing robust, efficient, and state-of-the-art minimum energy crossing point (MECP) optimization in multiscale complex systems. This article introduces the basic capabilities of the XMECP program by theoretically investigating the MECP mechanism of several example systems including (1) the photosensitization mechanism of benzophenone, (2) photoinduced proton-coupled electron transfer in the cytosine-guanine base pair in DNA, (3) the spin-flip process in oxygen activation catalyzed by an iron-containing 2-oxoglutarate-dependent oxygenase (Fe/2OGX), and (4) the photochemical pathway of flavoprotein adjusted by the intensity of an external electric field...

During the ascent phase of a maximal barbell back squat after an initial acceleration, a deceleration region occurs as the result of different biomechanical factors. This is known as the sticking region. However, whether this region is similar in the last repetition of different repetition maximums and if sex has an impact on biomechanics of this region are not known. Therefore, this study investigated the effect of sex (men/women) and repetition maximum (1-, 3-, 6-, and 10RM) on kinematics and surface electromyography around the sticking region...

The development of biomaterials in recent years has made it possible to broaden their use in the surgical field. Although iliac crest bone graft harvesting currently remains the gold standard as an autograft, the properties of hydroxyapatite bone substitutes appear to be beneficial. The first fundamental step to consider is the safety of using these devices. The purpose of this retrospective cohort study is to consider all the adverse events observed in our population and assess their relationships with the bone substitute device...

The aim of this study was to analyze lower leg muscle forces during strength exercises such as back squats, good mornings and split squats, with a particular emphasis on females. By focusing on females, who are more vulnerable to anterior cruciate ligament injuries, we aimed to better understand muscle engagement and its role in injury prevention. Eight participants were monitored during exercises with a barbell load of 25% of body weight and, during the back squat, an additional 50% load. The analysis was conducted using personalized musculoskeletal models, electromyography (EMG) and Vicon motion capture systems to assess various muscle groups, including the m...

BACKGROUND: Elbow ulnar collateral ligament (UCL) repair with suture brace augmentation shows good time-zero biomechanical strength and a more rapid return to play compared with UCL reconstruction. However, there are concerns about overconstraint or stress shielding with nonabsorbable suture tape. Recently, a collagen-based bioinductive absorbable structural scaffold has been approved by the Food and Drug Administration for augmentation of soft tissue repair. PURPOSE/HYPOTHESIS: This study aimed to assess the initial biomechanical performance of UCL repair augmented with this scaffold...