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Simão, R, Polito, M, de Salles, BF, Marinho, DA, Garrido, ND, Santos Junior, ERT, and Willardson, JM. Acute and long-term comparison of fixed vs. self-selected rest interval between sets on upper-body strength. J Strength Cond Res36(2): 540–544, 2022—The effects of different rest interval durations between sets has been widely studied, but only recently, the self-selected rest interval (SSRI) has been a matter of interest. However, previous studies comparing fixed and SSRI have investigated only acute responses. The purpose of this study was to analyze the acute and long-term effects of a fixed rest interval (FRI) vs. an SSRI between sets on upper-body performance and strength gains. Thirty-three trained men were randomly divided into 2 groups: FRI (75 seconds between sets), and SSRI. Both groups performed 3 sets with 75% of 1-repetition maximum until repetition failure in the chest press (CP), lat pull-down (LPD), shoulder press (SP), and seated row (SR) 3 times a week for 8 weeks. The results demonstrated that the SSRI allowed for significantly greater repetition performance vs. the FRI in the CP (26.1 ± 2.0 vs. 21.5 ± 1.8), LPD (30.1 ± 2.3 vs. 24.9 ± 1.9), SP (24.0 ± 2.8 vs. 17.4 ± 1.5), and SR (26.3 ± 1.6 vs. 22.0 ± 1.6). In addition, the following strength gains were observed: SSRI (CP: 6.8%, LPD: 8.0%, SP: 6.7%, SR: 7.8%) and FRI (CP: 7.4%, LPD: 6.7%, SP: 6.1%, SR: 7.0%) without significant differences between the groups. In conclusion, within an 8-week period, both protocols seem to be effective for strength gains, despite the higher training volume accomplished by the SSRI group. However, the FRI was 37% more time efficient.

The relationship between handgrip isometric strength and swimming performance was assessed in the four competitive swimming strokes in swimmers of different age groups and of both sexes. 78 national-level Portuguese swimmers (39 males, 39 females) were selected for this study. Grip strength, previously used as a marker of overall strength to predict future swimming performance, was measured using a hand dynamometer. The best competitive time at 100 and 200 m in all four swimming strokes were converted into 2010 FINA points. Non-parametric tests were used to evaluate differences between groups. Pearson product-moment correlations were computed to verify the association between variables. Handgrip maximum isometric strength was significantly correlated with swimming performance, particularly among female swimmers. Among female age group swimmers, the relationship between handgrip and 100-m freestyle was significant. Handgrip isometric strength seems to be related to swimming performance, especially to 100-m freestyle and in female swimmers. For all other distances and strokes, technique and training probably are more influential than semi-hereditary strength markers such as grip strength.

Although calculations of free energy using molecular dynamics simulations have gained significant importance in the chemical and biochemical fields, they still remain quite computationally intensive. Furthermore, when using thermodynamic integration, numerical evaluation of the integral of the Hamiltonian with respect to the coupling parameter may introduce unwanted errors in the free energy. In this paper, we compare the performance of two numerical integration techniquesthe trapezoidal and Simpson’s rulesand propose a new method, based on the analytic integration of physically based fitting functions that are able to accurately describe the behavior of the data. We develop and test our methodology by performing detailed studies on two prototype systems, hydrated methane and hydrated methanol, and treat Lennard-Jones and electrostatic contributions separately. We conclude that the widely used trapezoidal rule may introduce systematic errors in the calculation, but these errors are reduced if Simpson’s rule is employed, at least for the electrostatic component. Furthermore, by fitting thermodynamic integration data, we are able to obtain precise free energy estimates using significantly fewer data points (5 intermediate states for the electrostatic component and 11 for the Lennard-Jones term), thus significantly decreasing the associated computational cost. Our method and improved protocol were successfully validated by computing the free energy of more complex systemshydration of 2-methylbutanol and of 4-nitrophenolthus paving the way for widespread use in solvation free energy calculations of drug molecules.

The 1-octanol/water partition coefficient is an important thermodynamic variable usually employed to understand and quantify the partitioning of solutes between aqueous and organic phases. It finds widespread use in many empirical correlations to evaluate the environmental fate of pollutants as well as in the design of pharmaceuticals. The experimental evaluation of 1-octanol/water partition coefficients is an expensive and time-consuming procedure, and thus, theoretical estimation methods are needed, particularly when a physical sample of the solute may not yet be available, such as in pharmaceutical screening. 1-Octanol/water partition coefficients can be obtained from Gibbs free energies of solvation of the solute in both the aqueous and the octanol phases. The accurate evaluation of free energy differences remains today a challenging problem in computational chemistry. In order to study the absolute solvation Gibbs free energies in 1-octanol, a solvent that can mimic many properties of important biological systems, free energy calculations for n-alkanes in the range C1−C8were performed using molecular simulation techniques, following the thermodynamic integration approach. In the first part of this paper, we test different force fields by evaluating their performance in reproducing pure 1-octanol properties. It is concluded that all-atom force fields can provide good accuracy but at the cost of a higher computational time compared to that of the united-atom force fields. Recent versions of united-atom force fields, such as Gromos and TraPPE, provide satisfactory results and are, thus, useful alternatives to the more expensive all-atom models. In the second part of the paper, the Gibbs free energy of solvation in 1-octanol is calculated for several n-alkanes using three force fields to describe the solutes, namely Gromos, TraPPE, and OPLS-AA. Generally, the results obtained are in excellent agreement with the available experimental data and are of similar accuracy to commonly used QSPR models. Moreover, we have estimated the Gibbs free energy of hydration for the different compounds with the three force fields, reaching average deviations from experimental data of less than 0.2 kcal/mol for the case of the Gromos force field. Finally, we systematically compare different strategies to obtain the 1-octanol/water partition coefficient from the simulations. It is shown that a fully predictive method combining the Gromos force field in the aqueous phase and the OPLS-AA/TraPPE force field for the organic phase can give excellent predictions for n-alkanes up to C8with an absolute average deviation of 0.1 log Punits to the experimental data.