Ecosyste.ms: Papers

10.3390/cells10081946

Identification of Novel Cathepsin B Inhibitors with Implications in Alzheimer’s Disease: Computational Refining and Biochemical Evaluation
Cited by: 12
Author(s): Nitin Chitranshi, Ashutosh Kumar, S. Sheriff, Veer Bala Gupta, Angela Godinez, Danit Saks, Soumalya Sarkar, Ting Shen, Mehdi Mirzaei, Devaraj Basavarajappa, Morteza Abyadeh, Sachin Kumar Singh, Kamal Dua, Kam Y. J. Zhang, Stuart L. Graham, Vivek Kumar Gupta
Software Mentions: 1
Published: over 3 years ago

10.1186/s13065-018-0422-5

Structural determinants influencing halogen bonding: a case study on azinesulfonamide analogs of aripiprazole as 5-HT1A, 5-HT7, and D2 receptor ligands
Cited by: 8
Author(s): Krzysztof Marciniec, Rafał Kurczab, Maria Książek, Ewa Bębenek, Elwira Chrobak, Grzegorz Satała, Andrzej J. Bojarski, Joachim Kusz, Paweł Zajdel
Software Mentions: 1
Published: over 6 years ago

10.1186/1752-153X-6-129

Titanocene / cyclodextrin supramolecular systems: a theoretical approach
Cited by: 4
Author(s): Adrian Riviş, Nicoleta G. Hădărugă, Zeno Gârban, Daniel I. Hădărugă
Software Mentions: 1
Published: about 12 years ago

10.1039/c6sc05381e

Simultaneous engineering of an enzyme's entrance tunnel and active site: the case of monoamine oxidase MAO-N
Cited by: 81
Author(s): Guangyue Li, Peiyuan Yao, Rui Gong, Jinlong Li, Li Pi, Richard Lonsdale, Qingping Wu, Jianping Lin, Dunming Zhu, Manfred T. Reetz
Software Mentions: 1
Published: almost 8 years ago

10.1039/d0sc05147k

On-surface isostructural transformation from a hydrogen-bonded network to a coordination network for tuning the pore size and guest recognition
Cited by: 3
Author(s): Dong‐Dong Zhou, Jun Wang, Pin Chen, Yangyong He, Jiangxue Wu, Sen Gao, Zhiqiang Zhong, Yunfei Du, Dingyong Zhong, Wei‐Xiong Zhang
Software Mentions: 1
Published: almost 4 years ago

10.1002/cbic.201600654

Development of an Efficient G-Quadruplex-Stabilised Thrombin-Binding Aptamer Containing a Three-Carbon Spacer Molecule
Cited by: 24
Author(s): Lukas Jan Aaldering, Vasanthanathan Poongavanam, Niels Langkjær, N. Murugan, Per T. Jørgensen, Jesper Wengel, Rakesh N. Veedu
Software Mentions: 1
Published: over 7 years ago

10.1002/chem.201902303

New Insights into the Catalytic Activity of Cobalt Orthophosphate Co ₃ (PO ₄ ) ₂ from Charge Density Analysis
Cited by: 4
Author(s): Helena Keil, Matti Hellström, Claudia Stückl, Regine Herbst‐Irmer, Jörg Behler, Dietmar Stalke
Software Mentions: 1
Published: about 5 years ago

10.1038/s42003-018-0075-x

Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculations
Cited by: 64
Author(s): Kevin Hauser, Christopher Negron, Steven K. Albanese, Soumya S. Ray, Thomas Steinbrecher, Robert Abel, John D. Chodera, Lingle Wang
Software Mentions: 1
Published: over 6 years ago

10.1016/j.csbj.2020.09.032

Structural insight into the recognition of S-adenosyl-L-homocysteine and sinefungin in SARS-CoV-2 Nsp16/Nsp10 RNA cap 2′-O-Methyltransferase
Cited by: 24
Author(s): Panupong Mahalapbutr, Napat Kongtaworn, Thanyada Rungrotmongkol
Software Mentions: 1
Published: almost 5 years ago

10.5936/csbj.201303022

OF MICE AND MEN: DISSECTING THE INTERACTION BETWEEN LISTERIA MONOCYTOGENES INTERNALIN A AND E-CADHERIN
Cited by: 2
Author(s): Samuel Genheden, Leif A. Eriksson
Software Mentions: 1
Published: over 11 years ago

10.1016/j.dib.2020.105347

Molecular docking of substituted pteridinones and pyrimidines to the ATP-binding site of the N-terminal domain of RSK2 and associated MM/GBSA and molecular field datasets
Cited by: 18
Author(s): Kimberly A. Casalvieri, Christopher J. Matheson, Donald S. Backos, Philip Reigan
Software Mentions: 1
Published: over 4 years ago

10.1080/10717544.2020.1801890

Synthesis and toxicity assessment of Fe₃O₄ NPs grafted by ∼ NH₂-Schiff base as anticancer drug: modeling and proposed molecular mechanism through docking and molecular dynamic simulation
Cited by: 17
Author(s): Rahime Eshaghi Malekshah, Bahareh Fahimirad, Mohammadreza Aallaei, Ali Khaleghian
Software Mentions: 1
Published: almost 5 years ago

10.15252/embr.201948317

TBK1‐mediated phosphorylation of LC3C and GABARAP‐L2 controls autophagosome shedding by ATG4 protease
Cited by: 49
Author(s): Lina Herhaus, Ramachandra M Bhaskara, Alf Håkon Lystad, Uxía Gestal-Mato, Adriana Covarrubias‐Pinto, Florian Bonn, Anne Simonsen, Gerhard Hummer, Ivan Đikić
Software Mentions: 1
Published: about 5 years ago

10.3390/e23020238

The Free Energy Principle: Good Science and Questionable Philosophy in a Grand Unifying Theory
Cited by: 7
Author(s): Javier Sánchez Cañizares
Software Mentions: 1
Published: almost 4 years ago