Medicinal and biomolecular chemistry

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DATASET

Code and Source Data for "Decoding Phase Separation of Prion-Like Domains through Data-Driven Scaling Laws"

dataset posted on 2025-01-13

Computer Aided Drug Designing for Drug Development & ADMET Prediction

journal contribution posted on 2025-01-09

Rishabh GargRishabh Garg

Determination of KCl concentration using Machine Learning

presentation posted on 2025-01-09

Rishabh GargRishabh Garg

<b>Definitive Proof of the Riemann Hypothesis and the</b><b>Distribution of Prime Numbers</b>

Definitive Proof of the Riemann Hypothesis and theDistribution of Prime Numbers

preprint posted on 2025-01-08

<b>Resolution of the Riemann Hypothesis and </b><b> the Hilbert-Pólya Conjecture</b>

Resolution of the Riemann Hypothesis and the Hilbert-Pólya Conjecture

preprint posted on 2024-12-29

Héctor Manuel Quezada QuiñonezHéctor Manuel Quezada Quiñonez

DATASET

A comprehensive dataset on cytotoxicity of ionic liquids

dataset posted on 2024-12-06

A generalizable framework to augment machine learning with molecular dynamics trajectories

poster posted on 2024-12-04

ONLINE RESOURCE

Ligand-based Virtual Screening Workflow for Antimalarial Repositioning from Known Drugs and Chemical Libraries

online resource posted on 2024-11-14

DATASET

Molecular modelling supporting data for macrocycle-based PROTACs targeting cyclophilin A

dataset posted on 2024-11-04

Clara GathmannClara Gathmann

DATASET

Data of MD simulation_test

dataset posted on 2024-10-24

chen yangchen yang

DATASET

An improved dataset of force fields, electronic and physicochemical descriptors of metabolic substrates

dataset posted on 2024-07-04

DATASET

Development of novel antibiotics agains R67 DHFR

dataset posted on 2024-06-29

Pedro SilvaPedro Silva

Table and Figure (1).docx

figure posted on 2024-05-07

DATASET

data-test.xlsx

dataset posted on 2024-04-12

Xuemei PuXuemei Pu

DATASET

Datasets for the reproduction of the experiments presented in the LoCoHD article

dataset posted on 2024-04-09

Zsolt FazekasZsolt Fazekas

DATASET

Searching for inhibitors of SARS-Cov2 papain-like-protease

dataset posted on 2024-03-21

Pedro SilvaPedro Silva

Experimental data

journal contribution posted on 2024-03-19

DATASET

Targeted Small Molecule Inhibitors Blocking the Cytolytic Effects of Pneumolysin and Homologous Toxins

dataset posted on 2024-03-15

DEVELOPMENT OF TOOLS TO UNDERSTAND THE ROLE OF THE PBAF CHROMATIN REMODELER IN PROSTATE CANCER

thesis posted on 2024-03-06 in Purdue University Graduate School

Sandra Carolina Ordonez RubianoSandra Carolina Ordonez Rubiano

DATASET

Simulated models of the various nucleic acid structures from the manuscript.

dataset posted on 2024-02-20

Jérôme RihonJérôme Rihon

DATASET

Run scripts and XNA (MNA, DXYNA, HNA) forcefields

dataset posted on 2024-02-20

Jérôme RihonJérôme Rihon

DATASET

WaterMap.csv

dataset posted on 2024-02-01

Rania HamdyRania Hamdy

supp data

dataset posted on 2024-02-01

Rania HamdyRania Hamdy

DATASET

MOLECULAR DYNAMIC SIMULATION_RESULTS_AT1 AND AT2 RECEPTOR

dataset posted on 2024-01-30

Neyder Contreras-PuentesNeyder Contreras-Puentes

JOURNAL CONTRIBUTION

coreMYC

journal contribution posted on 2024-01-24

Dilraj LamaDilraj Lama

FIGURE

3=F1000=Excel Data=Bayan Jabr=Paper-1.xlsx

figure posted on 2023-12-16

Bayan HusseinBayan Hussein

ONLINE RESOURCE

Identification of genes Hub associated with triple-negative breast cancer and cannabidiol analogs potential inhibitory agents: An In-silico study

online resource posted on 2023-11-18

Neyder Contreras-PuentesNeyder Contreras-Puentes

DATASET

7SK RNA SL3 DMS-MaPseq DREEM processed data

dataset posted on 2023-11-17

Untitled ItemSupporting information for the paper "Molecular Insights into the Variability in Infection and Immune Evasion Capabilities of SARS-CoV-2 Variants: A Sequence and Structural Investigation of the RBD Domain".

dataset posted on 2023-11-15

Tianhua WangTianhua Wang

Supporting information for the paper "Molecular Insights into the Variability in Infection and Immune Evasion Capabilities of SARS-CoV-2 Variants: A Sequence and Structural Investigation of the RBD Domain".

dataset posted on 2023-11-14

Tianhua WangTianhua Wang

DATASET

支持文件.zip

dataset posted on 2023-11-14

Tianhua WangTianhua Wang

6months

9days

FILES UNDER EMBARGO

DISTINCT ROLES OF THE aD HELIX IN aCAMKII ACTIVATION CHARACTERIZED USING A DE NOVO MUTATION FROM CHILDREN WITH LEARNING DISABILITIES

thesis posted on 2023-08-07 in Purdue University Graduate School

Walter SaideWalter Saide

DATASET

Sample QM/MM files for "Multiscale QM/MM Simulations Identify the Roles of Asp239 and 1-OH∙∙∙Nucleophile in Transition State Stabilization in Arabidopsis thaliana Cell Wall Invertase 1"

dataset posted on 2023-06-30

DATASET

Molecular dynamics simulations of the binding stability of selected terpenes towards NS5B RNA polymerase from hepatitis C virus.

dataset posted on 2023-06-19

Pedro SilvaPedro Silva

ACCELERATING DRUG DISCOVERY AND DEVELOPMENT USING ARTIFICIAL INTELLIGENCE AND PHYSICAL MODELS

thesis posted on 2023-04-25 in Purdue University Graduate School

Godakande Kankanamge P WijewardhaneGodakande Kankanamge P Wijewardhane

Video Capsule Endoscopy Review of Commercialized Technologies

journal contribution posted on 2023-03-18

Flexible Microfluidics to study Antimicrobial Resistance of Gene edited Bacteria

journal contribution posted on 2023-03-17

Santosh PandeySantosh Pandey

THE DESIGN, SYNTHESIS, AND APPLICATION OF A REFINED PHOTO-SWITCHABLE CYCLIC PEPTIDE SCAFFOLD FOR ΒETA-TURN MANIPULATION

thesis posted on 2023-03-09 in Purdue University Graduate School

Corey JohnsonCorey Johnson

DATASET

free_energy_files

dataset posted on 2023-03-06

Amirhossein MafiAmirhossein Mafi

Human-Computer Interaction in Open Computational Science

presentation posted on 2023-02-26

Konrad HinsenKonrad Hinsen