Literature DB >> 31983210

Novel Directions in Free Energy Methods and Applications.

Kira A Armacost1, Sereina Riniker2, Zoe Cournia3.   

Abstract

Mesh：

Substances：

Year:  2020        PMID： 31983210     DOI： 10.1021/acs.jcim.9b01174

Source DB:  PubMed          Journal:  J Chem Inf Model        ISSN： 1549-9596            Impact factor:   4.956


× No keyword cloud information.
  7 in total

1.  Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules.

Authors:  Salomé R Rieder; Benjamin Ries; Kay Schaller; Candide Champion; Emilia P Barros; Philippe H Hünenberger; Sereina Riniker
Journal:  J Chem Inf Model       Date:  2022-06-08       Impact factor: 6.162

2.  RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations with dual topology.

Authors:  Benjamin Ries; Salomé Rieder; Clemens Rhiner; Philippe H Hünenberger; Sereina Riniker
Journal:  J Comput Aided Mol Des       Date:  2022-03-22       Impact factor: 4.179

3.  Application of the alchemical transfer and potential of mean force methods to the SAMPL8 host-guest blinded challenge.

Authors:  Solmaz Azimi; Joe Z Wu; Sheenam Khuttan; Tom Kurtzman; Nanjie Deng; Emilio Gallicchio
Journal:  J Comput Aided Mol Des       Date:  2022-01-21       Impact factor: 3.686

4.  Binding free energy of protein/ligand complexes calculated using dissociation Parallel Cascade Selection Molecular Dynamics and Markov state model.

Authors:  Hiroaki Hata; Duy Phuoc Tran; Mohamed Marzouk Sobeh; Akio Kitao
Journal:  Biophys Physicobiol       Date:  2021-12-04

5.  Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure.

Authors:  Benjamin Ries; Karl Normak; R Gregor Weiß; Salomé Rieder; Emília P Barros; Candide Champion; Gerhard König; Sereina Riniker
Journal:  J Comput Aided Mol Des       Date:  2022-01-03       Impact factor: 3.686

6.  Comparative Interaction Studies of Quercetin with 2-Hydroxyl-propyl-β-cyclodextrin and 2,6-Methylated-β-cyclodextrin.

Authors:  Vasiliki Vakali; Michail Papadourakis; Nikitas Georgiou; Nikoletta Zoupanou; Dimitrios A Diamantis; Uroš Javornik; Paraskevi Papakyriakopoulou; Janez Plavec; Georgia Valsami; Andreas G Tzakos; Demeter Tzeli; Zoe Cournia; Thomas Mauromoustakos
Journal:  Molecules       Date:  2022-08-26       Impact factor: 4.927

Review 7.  Polymyxin B1 within the E. coli cell envelope: insights from molecular dynamics simulations.

Authors:  Dhanushka Weerakoon; Kamen Petrov; Conrado Pedebos; Syma Khalid
Journal:  Biophys Rev       Date:  2021-11-22
  7 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.