Literature DB >> 34096718

OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space.

Chao Lu1, Chuanjie Wu1, Delaram Ghoreishi1, Wei Chen1, Lingle Wang1, Wolfgang Damm1, Gregory A Ross1, Markus K Dahlgren1, Ellery Russell1, Christopher D Von Bargen1, Robert Abel1, Richard A Friesner2, Edward D Harder1.   

Abstract

We report on the development and validation of the OPLS4 force field. OPLS4 builds upon our previous work with OPLS3e to improve model accuracy on challenging regimes of drug-like chemical space that includes molecular ions and sulfur-containing moieties. A novel parametrization strategy for charged species, which can be extended to other systems, is introduced. OPLS4 leads to improved accuracy on benchmarks that assess small-molecule solvation and protein-ligand binding.

Entities:  

Year:  2021        PMID： 34096718     DOI： 10.1021/acs.jctc.1c00302

Source DB:  PubMed          Journal:  J Chem Theory Comput        ISSN： 1549-9618            Impact factor:   6.006


  44 in total

1.  Integration of Experimental Data and Use of Automated Fitting Methods in Developing Protein Force Fields.

Authors:  Marcelo D Polêto; Justin A Lemkul
Journal:  Commun Chem       Date:  2022-03-18

2.  Structure-function analysis of the SHOC2-MRAS-PP1C holophosphatase complex.

Authors:  Jason J Kwon; Behnoush Hajian; Yuemin Bian; Lucy C Young; Alvaro J Amor; James R Fuller; Cara V Fraley; Abbey M Sykes; Jonathan So; Joshua Pan; Laura Baker; Sun Joo Lee; Douglas B Wheeler; David L Mayhew; Nicole S Persky; Xiaoping Yang; David E Root; Anthony M Barsotti; Andrew W Stamford; Charles K Perry; Alex Burgin; Frank McCormick; Christopher T Lemke; William C Hahn; Andrew J Aguirre
Journal:  Nature       Date:  2022-07-13       Impact factor: 69.504

3.  Design, synthesis and biological evaluation of light-driven on-off multitarget AChE and MAO-B inhibitors.

Authors:  Marco Paolino; Mariagrazia Rullo; Samuele Maramai; Modesto de Candia; Leonardo Pisani; Marco Catto; Claudia Mugnaini; Antonella Brizzi; Andrea Cappelli; Massimo Olivucci; Federico Corelli; Cosimo D Altomare
Journal:  RSC Med Chem       Date:  2022-06-01

4.  Carba Analogues of Flupirtine and Retigabine with Improved Oxidation Resistance and Reduced Risk of Quinoid Metabolite Formation.

Authors:  Konrad W Wurm; Frieda-Marie Bartz; Lukas Schulig; Anja Bodtke; Patrick J Bednarski; Andreas Link
Journal:  ChemMedChem       Date:  2022-07-07       Impact factor: 3.540

5.  A comprehensive evaluation of the potential binding poses of fentanyl and its analogs at the µ-opioid receptor.

Authors:  Bing Xie; Alexander Goldberg; Lei Shi
Journal:  Comput Struct Biotechnol J       Date:  2022-05-14       Impact factor: 6.155

6.  Allosteric Binders of ACE2 Are Promising Anti-SARS-CoV-2 Agents.

Authors:  Joshua E Hochuli; Sankalp Jain; Cleber Melo-Filho; Zoe L Sessions; Tesia Bobrowski; Jun Choe; Johnny Zheng; Richard Eastman; Daniel C Talley; Ganesha Rai; Anton Simeonov; Alexander Tropsha; Eugene N Muratov; Bolormaa Baljinnyam; Alexey V Zakharov
Journal:  ACS Pharmacol Transl Sci       Date:  2022-06-22

7.  Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination.

Authors:  Thanigaimalai Pillaiyar; Philipp Flury; Nadine Krüger; Haixia Su; Laura Schäkel; Elany Barbosa Da Silva; Olga Eppler; Thales Kronenberger; Tianqing Nie; Stephanie Luedtke; Cheila Rocha; Katharina Sylvester; Marvin R I Petry; James H McKerrow; Antti Poso; Stefan Pöhlmann; Michael Gütschow; Anthony J O'Donoghue; Yechun Xu; Christa E Müller; Stefan A Laufer
Journal:  J Med Chem       Date:  2022-06-16       Impact factor: 8.039

8.  Chemoenzymatic Synthesis of Original Stilbene Dimers Possessing Wnt Inhibition Activity in Triple-Negative Breast Cancer Cells Using the Enzymatic Secretome of Botrytis cinerea Pers.

Authors:  Robin Huber; Alexey Koval; Laurence Marcourt; Margaux Héritier; Sylvain Schnee; Emilie Michellod; Leonardo Scapozza; Vladimir L Katanaev; Jean-Luc Wolfender; Katia Gindro; Emerson Ferreira Queiroz
Journal:  Front Chem       Date:  2022-04-19       Impact factor: 5.545

9.  GPCR-mediated β-arrestin activation deconvoluted with single-molecule precision.

Authors:  Wesley B Asher; Daniel S Terry; G Glenn A Gregorio; Alem W Kahsai; Alessandro Borgia; Bing Xie; Arnab Modak; Ying Zhu; Wonjo Jang; Alekhya Govindaraju; Li-Yin Huang; Asuka Inoue; Nevin A Lambert; Vsevolod V Gurevich; Lei Shi; Robert J Lefkowitz; Scott C Blanchard; Jonathan A Javitch
Journal:  Cell       Date:  2022-04-27       Impact factor: 66.850

10.  Multiple biological effects of secondary metabolites of Ziziphus jujuba: isolation and mechanistic insights through in vitro and in silico studies.

Authors:  Didem Şöhretoğlu; Sevda Deniz Bakır; Burak Barut; Michal Šoral; Suat Sari
Journal:  Eur Food Res Technol       Date:  2022-01-08       Impact factor: 2.998
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