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Andrew S. Paluch

University of Dar es Salaam

H指数:19

被引数:1,224

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Structure-Based Screening and Molecular Dynamics of Rifampicin Analogues Targeting InhA of Mycobacterium tuberculosis

ChemEngineering

IF3.4

2026-02-070

OAAI

In silico assessment of benzyl C-analogues of dapagliflozin as potential SGLT2 inhibitors for type 2 diabetes

在计算机上评估达格列净的苄基C-类似物作为2型糖尿病的潜在SGLT2抑制剂

Journal of Molecular Graphics and Modelling

IF3

2026-02-070

OAAI

Computational Evaluation of Statin Analogs Targeting HMG-CoA Reductase for Coronary Artery Disease Treatment

基于HMG-CoA还原酶靶点的他汀类似物在冠状动脉疾病治疗中的计算评估

IF3.1

2025-11-010

OAAI

Leveraging Molecular Mechanics With the uESE Continuum Solvation Model for Efficient Solvation Free Energy Prediction: Impact of Conformation and Extensive Validation

利用uESE连续溶剂化模型与分子力学结合，实现高效溶剂化自由能预测：构象影响与广泛验证

Journal of Computational Chemistry

IF4.8

2025-10-220

OAAI

Harnessing antimicrobial peptide-functionalized nanoparticles: a perspective on experimental and computational strategies to combat antibiotic resistance

利用抗菌肽功能化纳米粒子：对抗抗生素耐药性的实验与计算策略展望

Phys. Chem. Chem. Phys.

IF2.9

2025-08-100

OA

Progress and future of the computational design of antimicrobial peptides (AMPs): bio-inspired functional molecules

DIGITAL DISCOVERY

IF5.6

2024-01-016

OA

Investigation of the structure, stability, and relative solubility of psilocybin in water and pure organic solvents: A molecular simulation study

JOURNAL OF MOLECULAR LIQUIDS

IF5.2

2023-12-012

PRE

Predicting octanol/water partition coefficients and pKa for the SAMPL7 challenge using the SM12, SM8 and SMD solvation models

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2022-09-196

PRE

Thermodynamic and structural description of relative solubility of the flavonoid rutin by DFT calculations and molecular dynamics simulations

JOURNAL OF MOLECULAR LIQUIDS

IF5.2

2021-11-0111

PREAI

Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2021-09-086

PRE

Expanding the Solubility Parameter Method MOSCED to Pyridinium-, Quinolinium-, Pyrrolidinium-, Piperidinium-, Bicyclic-, Morpholinium-, Ammonium-, Phosphonium-, and Sulfonium-Based Ionic Liquids

IF4.3

2020-02-1911

OAAI

Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2020-01-3011

PREAI

MOSCED parameters for 1-n-alkyl-3-methylimidazolium-based ionic liquids: Application to limiting activity coefficients and intuitive entrainer selection for extractive distillation processes

JOURNAL OF MOLECULAR LIQUIDS

IF5.2

2019-11-016

PREAI

A Simple Method to Predict and Interpret the Formation of Azeotropes in Binary Systems Using Conventional Solvation Free Energy Calculations

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

IF3.9

2019-09-1010

PREAI

Assessment and Revision of the MOSCED Parameters for Water: Application to Limiting Activity Coefficients and Binary Liquid-Liquid Equilibrium

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

IF3.9

2018-01-296

PREAI

Cassandra: An open source Monte Carlo package for molecular simulation

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2017-04-24137

OAAI

Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selection

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2017-01-2811

PREAI

Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2016-08-2619

PREAI

Computing MOSCED parameters of nonelectrolyte solids with electronic structure methods in SMD and SM8 continuum solvents

IF4

2016-07-2615

PREAI

A molecular understanding of the phase-behavior of thiophene in the ionic liquid [C4mim]+[BF4]- for extraction from petroleum streams

IF7.5

2016-07-0120

PREAI