EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit by Gonzalo Colmenarejo (650249)

“…In this paper, a new RDKit/Python implementation of the algorithm is described, that is both accurate and complete. …”

Data from: Structural and Functional Analysis of Multi-interface Domains by ZHAO Liang (8657694)

“…This work applies graph theory and algorithms to discover fingerprints for the multiple interfaces of a domain and to establish associations between the interfaces and functions, based on a huge set of multi-interface proteins from PDB. …”

A Python Package for the Localization of Protein Modifications in Mass Spectrometry Data by Anthony S. Barente (14035175)

Subjects:

An expectation-maximization algorithm for finding noninvadable stationary states. by Robert Marsland (8616483)

“…<i>(c)</i> Pseudocode for self-consistently computing <b>R</b>* and , which is identical to standard expectation-maximization algorithms employed for problems with latent variables in machine learning.…”

Results of the application of different clustering algorithms to average functional connectivity from healthy subjects. by Francisco Páscoa dos Santos (16510676)

“…<p>A) Resulting cluster inertia from applying the k-means algorithm described in the methods to empirical averaged functional connectivity from healthy subjects, with different numbers of clusters. …”

Flexible CDOCKER: Hybrid Searching Algorithm and Scoring Function with Side Chain Conformational Entropy by Yujin Wu (2901128)

“…We also describe a novel hybrid searching algorithm that combines both molecular dynamics (MD)-based simulated annealing and genetic algorithm crossovers to address the enhanced sampling of the increased search space. …”

Flexible CDOCKER: Hybrid Searching Algorithm and Scoring Function with Side Chain Conformational Entropy by Yujin Wu (2901128)

“…We also describe a novel hybrid searching algorithm that combines both molecular dynamics (MD)-based simulated annealing and genetic algorithm crossovers to address the enhanced sampling of the increased search space. …”

Average quality scores of the models of the analysis set as a function of the <i>w</i>_<i>SP</i> with which the DOPE potential has been included in the objective function... by Giacomo Janson (8138517)

Listed python codes of our algorithm with explanations (Python 3.9 recommended). by Takayuki Niizato (162226)

3D modeling qualities of the AS single-template models built by including DOPE in the objective function of MODELLER. by Giacomo Janson (8138517)

3D modeling qualities of the AM multiple-template models built by including DOPE in the objective function of MODELLER. by Giacomo Janson (8138517)

Illustration of the perturbation of the protein relationship network and NECARE algorithm. by Jiajun Qiu (4684921)

Rosetta energy functions for membrane proteins cannot identify the inward-facing conformation of PfMATE. by Diego del Alamo (9925083)

Venn diagrams showing overlap of the total of overrepresented/underrepresented kinases for both cohorts. by Erica A. K. DePasquale (11851483)

Subjects:

Dynamical comparison between Drosha and Dicer reveals functional motion similarities and dissimilarities by Rotem Aharoni (8108177)

“…Since dynamics is essential for protein function, a comparison at their dynamics level is fundamental for a complete understanding of the overall relations between these proteins. …”

MEDOC: A Fast, Scalable, and Mathematically Exact Algorithm for the Site-Specific Prediction of the Protonation Degree in Large Disordered Proteins by Martin J. Fossat (3714079)

Subjects: “…mathematically exact algorithm…”

Python-based Monte Carlo Simulation Tool by Yangfan Jiang (9372782)

Demonstration of the combinatorial Hill functions (A and B), and the regulation function (C and D) under the regulation of an activator and a repressor. by Ruihao Li (2908991)

Python-Based Algorithm for Estimating NRTL Model Parameters with UNIFAC Model Simulation Results by Se-Hee Jo (20554623)

“…This algorithm conducts a series of procedures: (1) fragmentation of the molecules into functional groups from SMILES, (2) calculation of activity coefficients under predetermined temperature and mole fraction conditions by employing universal quasi-chemical functional group activity coefficient (UNIFAC) model, and (3) regression of NRTL model parameters by employing UNIFAC model simulation results in the differential evolution algorithm (DEA) and Nelder–Mead method (NMM). …”

Pseudocode of the RPath algorithm. by Daniel Domingo-Fernández (5432273)

“…., <i>lmax)</i>, the core function of the algorithm, <i>is_drug_prioritized</i>, returns whether a drug should be prioritized or not. …”