Open Binding Pose Metadynamics: An Effective Approach for the Ranking of Protein–Ligand Binding Poses by Dominykas Lukauskis (14143149)

“…OpenBPMD is powered by the OpenMM simulation engine and uses a revised scoring function. The algorithm was validated by testing it on a wide range of targets and showing that it matches or exceeds the performance of the original BPMD. …”

Taguchi L9 orthogonal array for parameter sensitivity. by Zhongfeng Li (3965060)

Schematic diagram of ROI extraction algorithm. by Chengrui Lin (18700392)

“…The output of this model combined Gaussian heatmap regression and direct regression and proposed a joint loss function based on JS loss and L2 loss for supervision. …”

Concept of the Loss function in the case of Supervised Machine Learning and Physics Machine Learning approach. by Akshansh Mishra (21001499)

Sub-model-specific gene sets with functional annotations and weights. by Josh L. Espinoza (10492448)

The convergence curves of the test functions. by Ruiyu Zhan (21602031)

Single-peaked reference functions. by Ruiyu Zhan (21602031)

Algorithm detection steps. by José M. Rivera-Arbeláez (12418512)

Performance of the greedy approximation algorithm. by Virgile Andreani (17087764)

Schematic diagram of the TEAPS algorithm. by Yoshiaki Kariya (13767985)

“…<p>TEAPS is an algorithm to search global parameter space satisfying BSR by iterating modified global cluster Newton method (CNM). …”

Compensation of the interference angle by multiplying the inverse Fourier transform of the filtered hologram’s spectrum with a digital reference wave. by Brian Bogue-Jimenez (16954568)

Greedy optimization algorithm. by Alexis Bénichou (19832361)

Code snippets to add user-specific custom functionality in PyNoetic. by Gursimran Singh (575288)

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Algorithmic assessment reveals functional implications of GABRD gene variants linked to idiopathic generalized epilepsy by Ayla Arslan (17943365)

“…</p> <p>The study identifies specific variants (L111R, R114C, D123N, G150S, and L243P) in the coding region of the GABRD gene, which are predicted as deleterious by multiple algorithms. …”

Summary of the contrasts obtained from the normalized images for both inclusions as a function of the host type and the wavelength. by María Victoria Waks-Serra (21578611)

Root mean square fluctuation (RMSF) of the backbone atoms of the protein as a function of each amino acid residue. by L. F. S. Bonet (11502082)

GraSPy: an Open Source Python Package for Statistical Connectomics by Benjamin Pedigo (6580352)

“…We developed GraSPy, an open-source Python toolkit for statistical inference on graphs. …”

Quantum Simulation of Molecular Dynamics ProcessesA Benchmark Study Using a Classical Simulator and Present-Day Quantum Hardware by Tamila Kuanysheva (21546962)

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KA-injected rats display deficits in gross hindlimb function after two weeks. by Naëmi Kuehn (17310359)

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Algorithm for generating virtual patients. by Adrianne L. Jenner (11133854)

“…<b>3)</b> A simulated annealing algorithm is then used to determine a parameter set that optimises the objective function <i>J</i>(<i>p</i>) (<a href="http://www.plospathogens.org/article/info:doi/10.1371/journal.ppat.1009753#ppat.1009753.e059" target="_blank">Eq 17</a>). …”